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May 2, 2022, midnight

BioGPS 22.01 released

We are pleased to announce the release of BioGPS 22.01, for drug-repurposing, off-targeting prediction, ligand selectivity and many other applications.

BioGPS enables pocket-pocket comparison by aligning the sites and directly comparing the Molecular Interaction Fields. Chemometric approaches are included to reduce the complexity of the resulting data on large datasets, enabling users to focus on the most relevant information.

BioGPS comes with a curated database of ~800,000 pockets. Precomputed Molecular Interaction Fields (MIFs) are ready for large scale virtual screening, and pockets biological annotation (i.e. biochemical pathways) are useful for filtering dataset and results.

More info about BioGPS on the product page.

Dec. 15, 2021, 9:39 a.m.

MoKa 4 released

We are proud to announce the immediate availability of the next major release of MoKa, our pKa prediction tool. Along with the usual improvements on the pKa prediction engine (39 out of 55 models have seen additions and refinements) this release marks the introduction of a completely new solubility model providing both intrinsic (logS0) and pH dependant values. All of pKa, solubility, and lipophilicity (logP) models are now completely trainable with in-house experimental data; please refer to the documentation for details.

More info about MoKa on the product page

Aug. 2, 2021, 10:10 a.m.

Lipostar2 release

We are pleased to announce the release of Lipostar2, a new enhanced version of the Molecular Discovery software for lipidomics.

Lipostar2 is a comprehensive, vendor-neutral software for LC-MS/MS-based lipidomics (DDA and DIA), which includes a large number of features including: raw data import and peak detection, identification, quantification, statistical analysis, trend analysis and biopathways analysis.

Please check out the product page for more information about the product

Feb. 4, 2021, 1:21 p.m.

GRID 2021 Release

We are please to announce the release of GRID 2021 which is a new graphical interface to the GRID Structure-Based Design software. Users can explore binding sites using the classical Molecular Interaction Fields, or calculate new ones by sketching their own molecular probes. GRID 2021 also enables users to modify ligands and suggests which modifications are best via a fragment searching approach.

More info about GRID 2021 on the product page

Dec. 2, 2020, 10:02 a.m.

Training Workshop 14-18 December 2020

Molecular Discovery Ltd and Molecular Horizon srl invite you to our latest workshop on

"Design, Development and Commercial Release of Computational Software for Pharmaceutical Research"

to be held online from December 14th to 18th. The programme includes morning webinars accessible by anyone interested in learning the ins and outs of commercial scientific software development.

Practical tutorials will be dedicated to early stage researchers (ESRs) within the LightDyNAmics project.

The full program is available.

Please fill the registration form if you are interested in the workshop

Molecular Discovery Ltd and Molecular Horizon srl are partner organizations of LightDyNAmics, a multidisciplinary European Training Network funded by the European Commission under the Horizon Marie Sklodowska-Curie Action.

Sept. 22, 2020, 4:42 p.m.

Practical applications for Drug Discovery 2020 WEBINARS

We would like to announce that we are organizing the Practical applications for Drug Discovery 2020 WEBINARS, from Monday 16th November to Friday 20th November.

The idea of this series of webinars is to present our solutions for Chemistry, Pharma DMPK, BioPharma, OMICS and computational chemistry and at the same time to show all the work that we have done in collaboration with some of you in the new releases on: MetaSite, MassMetaSite, WebMetabase, MassChemsite, Lipostar, LipostarMSI.

You can find the agenda here.

July 9, 2019, 7:52 a.m.

Lipostar User Meeting

We are organizing the first Lipostar User Meeting from September 30th to October 2nd in Bettona, Perugia, Italy.

Please find more details on our newsletter

if you are interested please contact us via email at lipostar@moldiscovery.com

Oct. 9, 2018, 8:50 p.m.

Job openings

We are looking for a Computational Chemist and a Programmer to join our team, we will publish more details about the position but if you are interested in talking with us please do not hesitate and write an email to jobs@moldiscovery.com

Aug. 6, 2018, 4:39 p.m.

Mass-MetaSite 3.4 released

Molecular Discovery is delighted to announce the release of a new version of Mass-MetaSite that can directly interact with the UNIFI platform from Waters corporation. This new Mass-MetaSite version can read and process data obtained from UNIFI including the non-targeted approach based on the Ion Mobility acquisition mode, HDMSE. This collaboration between Molecular Discovery, Waters and Lead Molecular Design, S.L. has produced one of the first commercial approaches for metabolite identification that takes advantage of the 3rd party API implemented in UNIFI, enabling high throughput screening and analysis of complex metabolite identification data. Users will need the new converter that can be obtained for free from Lead Molecular Design

Oct. 7, 2016, 2:59 p.m.

New Release: WebMetabase 3.2.0

We are pleased to announce the launch of the new version of WebMetabase. In this version you will find new features especially designed for metabolite identification experts including the fragmentation pathway tool or the manual editing of markushes. Moreover, full support for peptide databases and chemically aware searches has been enabled in this new version. Additionally, tools have been implemented to facilitate the sharing of data between different databases (intra-WebMetabase but also external sources). Click here to find out more.

July 8, 2016, 12:52 p.m.

New Release: FLAP 2.2.0

We are proud to announce the release of FLAP 2.2.0. Highlights include a new simple automatic WaterFLAP prediction protocol and a free energy of binding score for each water, making it quick and easy to highlight structural and displaceable waters to aid design, and FLAPdock has been updated to use the free energy of binding score when using the docking with optional waters workflow. In addition there are a large number of enhancements covering workflows from database building through to 3D-QSAR modelling, and many new 3D visualisation features. Database import, VolSurf+ descriptor calculation, and conformer generation have all been parallelised to take advantage of multi-threaded CPU. Read more about FLAP 2.2.0 here.


Feb. 24, 2016, 5:41 p.m.

European MD User Meeting 4-6 May 2016

We are pleased to announce that the European Molecular Discovery User Meeting for MetaSiteMass-MetaSite and WebMetaBase will be held during May 4-6 2016, at our location in Perugia, Italy. Come and join us to hear the latest advances in the field of Metabolism and Metabolite Identification from our development team and experts across the pharmaceutical industry.

read more information about the event here


Feb. 24, 2016, 8:54 a.m.

Molecular Discovery Training Course 2-4 May 2016

We are glad to announce that a new training course will be held from 2nd to 4th of May 2016 in our site of Sant Cugat del Vallés, Barcelona.

more information and the registration form are available here

April 15, 2015, 2:14 p.m.

WebMetabase 3.0 and Mass-MetaSite 3.2.0 release

We are glad to announce that Mass-MetaSite 3.2.0 and WebMetabase 3.0 are now available. The new autoprocess tool in the Mass-MetaSite Batch Processor more easily connects both programs, and new acquisition methods have been added. The treatment of multicharged ions has been improved, filters in the lists of experiments have been added, the ability to use calibration lines for quantitation experiments…  and many other new and practical features that you can find on the Mass-MetaSite and WebMetabase pages.


March 25, 2015, 1:17 p.m.

FLAP 2.1 release

We are happy to announce the release of FLAP 2.1. This release contains an enhanced approach to docking with optional water molecules predicted by WaterFLAP, including a water displaceability score and identifying bridging waters. Additionally, many incremental improvements have been made to the graphical interface including a streamlined protein preparation workflow, better water handling and subset selection, hydrogen bond display, residue labelling and improved sequence viewer, a virtual screening workflow using FLAPdock, and bookmarking of selected compounds for further analysis and export.

Read more about FLAP 2.1 here

June 30, 2014, 3:55 p.m.

New Release: MetaSite 5.0 & Mass-MetaSite 3.0

In addition to Phase I CYP metabolism prediction, MetaSite 5.0 includes a new substate specificity and catalytic activity model for the enzyme FMO3, which plays a key role in the detoxification of xenobiotics bearing nucleophilic centres. The model allows improved design of compounds for optimal clearance.

Mass-MetaSite now facilitates analysis of peptides, supports additional hardware formats, allows additional filters in the processing of spectra, and allows batch processing to create WebMetaBase protocol instances.

June 17, 2014, 2:51 p.m.

New release of WebMetaBase 2.0.2

WebMetaBase has been updated and now includes the following new important features:

  • Metabolite Pilot data can be uploaded into WebMetabase.
  • MassMetasite utility to be run when a new peak is added using the Chromatogram browser.
  • Workgroups logic added to the Users and Experiments.
  • Macros to apply to the experiments at upload time.

Visit the WebMetabase page to

April 15, 2014, 3:08 p.m.

New release: FLAP 2.0 & WaterFLAP

We are very proud to announce the release of FLAP 2.0 and WaterFLAP for virtual screening, pharmacophore modelling, 3D-QSAR, docking, and water prediction.

FLAP 2.0 contains a number of significant enhancements compared to FLAP 1.0. WaterFLAP is a new approach based on GRID MIFs to predict site water locations and networks; the waters are then scored using the new CRY field (combined hydrophobicity and lipophilicity), ENTR (to estimate the entropic character), and the OH2 water enthalpy. These scores quickly enable determination of structural, displaceable, and bulk waters, and have been used to predict the kinetics of binding. The docking algorithm FLAPdock has been extensively re-parameterised and validated on hundreds of crystal structures including the Astex and DUD datasets. Additionally, FLAPdock is able to use the WaterFLAP waters to guide pose prediction, giving improved results where bridging waters are critical for binding. The GRID procedure is now accessible from within FLAP to allow full binding site characterisation and analysis.

More information about FLAP can be found here

Feb. 17, 2014, 11:54 a.m.

ABSCIEX & Molecular Discovery joint meeting 2014.

We are very pleased to announce the user joint meeting between Molecular Discovery Ltd. and AB SCIEX.

This meeting will show the new features of MetaSite, Mass-MetaSite, WebMetabase from Molecular Discovery as well as Metabolite Pilot WP from ABSCIEX, practical hands on sessions on these software with the experts and presentations from users on how they enhance their workflows by using our software.

The meeting is address to ADME, Metabolite Identification experts and user of Metabolite Pilot/MetaSite-MassMetaSite-WebMetabase users.

The meeting will be held at the Molecular Discovery facilities in Perugia Italy on the 15th and 16th of May 2014.

The number of places are limited. Please, contact us as soon as possible

Ismael Zamora ( ismael@moldiscovery.com) Gary Impey ( gary.impey@absciex.com)

Meeting Agenda

Download the meeting agenda and the location details here

Feb. 5, 2014, 12:23 p.m.

New release of WebMetaBase 2.0 and Mass-MetaSite 3.0

WebMetaBase is a server-based application that is used for metabolite identification data  storage, reviewing metabolite identification experiments, and extracting the maximum knowledge from the information loaded into the system.

We are now pleased to announce the release of version WebMetaBase 2.0 with new and improvement capabilities to further streamline experimental protocols like metabolite identification, reactive metabolite trapping, Soft Spot identification, etc.

New features in WebMetaBase 2.0

  • New search capabilities:
    • Definition of search domains.
    • Save searches ( criteria and result snapshot).
    • New view for the search results in the form of a table (review tool).
  • User control enhancement in the experimental analysis:
    • Experimental flag system, user defined chromatographic filters, re-numbering of metabolites, user defined metabolite names, metabolite group definition, customizable view of the chromatogram data, manual edition for Markush structures, etc.
    • Handling of isotopes.
    • Handling of UV signal and Radio signal in the chromatogram browser.
    • Specific workflows for GSH trapping experiments.
  • New protocol controls:
    • Enable/disable protocol to be used.
    • A specific replicate variable and calibration variable definition.
    • Assign protocol instances directly to a folder.
  • New Analysis tool called Fragment Analysis: to search in approved experiments for specific substructures to study frequency of metabolism and reactions involved.
  • Administrative controls for maintenance and new documentation to develop the IT WebMetaBase infrastructure.

Mass-MetaSite is a new approach for the automatic identification of metabolites from Liquid Chromatography - Mass Spectrometry data, reducing manual analysis from several hours to only a few minutes per compound

We are now pleased to announce the release of version Mass-MetaSite 3.0 with improvements in signal treatment and also with new workflows that helps in the daily work of ADME scientists.


New Features in Mass-MetaSite 3.0

  • Exclusion List for m/z values made available for MS peaks.
  • Improved chromatogram peak correlation measurement for a more accurate filtering of the MS spectrum.
  • Customizable neutral loss and fragment ion definitions for GSH metabolites detection.
  • Added cyanide and methylhydroxylamine trapping.
  • Easy activation/deactivation of uncommon reactions.
  • Improved discarding of metabolites peaks coming from background noise.
  • Importing and exporting of GUI and batch processor settings.
  • Processing of Radio files now supported by the batch processor.
  • Automatic filtering of unusual metabolites for Markush simplification.
  • Typical Glucuronide neutral loss (-176) taken into account for MetId.
  • SD File format exporting.
  • Activation/Deactivation of double-charged peak search. Improved isotopic pattern checking for double-charged ions detection.
  • Better smoothing algorithm for chromatogram peak detection. Smoothing level can now be fine-tuned inside the settings.
  • Batch processor sample list wizard for direct interaction with WebMetaBase 2.0.


Jan. 20, 2014, 8:16 a.m.

New Release: MoKa 2.5

We are pleased to announce the release of MoKa 2.5 for fast and accurate pKa, tautomer, logP, logD and IEP modelling.

As with every version, many literature compounds have been experimentally retested to improve our confidence in the models; with this release 40 of the 55 models have been recomputed based on this new data.

Additionally, structural input has been improved to make it more efficient and less affected by external factors; for example, counterions are now automatically stripped during LogP-LogD and IEP calculations.

Recognized ionizable centres that are predicted with lower certainty are now shown, to enable Users to see where they should focus their efforts to improve the provided models.The molecule isoelectric point (IEP) is now computed. Finally, the model training module Kibitzer is now accessible command-line, enabling users to automate custom model building as new company data is obtained.

More information about MoKa can be found here

June 26, 2013, 12:35 p.m.

Update: PharmBench 1.0 webservice

PharmBench 1.0 is a community benchmark dataset for the evaluation of molecular alignment and pharmacophore elucidation approaches, containing 960 aligned ligands across 81 targets. The pharmbench.moldiscovery.com site has now been updated with a web service, so that users can score their own alignment models using the same objective scores described in the original publication.

June 20, 2013, 1:55 p.m.

New Releases for Metabolism Platform (MetaSite 4.1, Mass-MetaSite 2.1, WebMetaBase 1.2)

We are pleased to announce new software releases for all of our metabolism platform software. Whilst Mass-MetaSite already enables computer-assisted peak detection and assignment for MetID independently of hardware platform, users can now check the raw data, manually select peaks and assign structures in WebMetaBase 1.2 without having to go back to the hardware platform specific software. With a single click, see if metabolites have been identified in previous analyses, using not only Markush representations of structure but also the the MSMS spectra comparison. This in turn allows users to directly compare experiments - are the same metabolites produced by an in vitro system compared to an in vivo one? How do the metabolites compare across different species?

Along with these major new features, many other features have been introduced to improve workflows, for example including additional metabolic transformations, improved filtering and processing of MS spectra, improved fragmentation rules, improved organisation and navigation of different experiments, visualisation of the predicted interactions with specific Cytochromes, and more.

A specific detailed description of the new features within each product can be found on the MetaSite 4.1, Mass-MetaSite 2.1, and WebMetaBase 1.2 pages.

Jan. 10, 2013, 10:55 a.m.

New Release: MoKa 2.0

We are pleased to announce the release of MoKa 2.0 for fast and accurate pKa and tautomer modelling.

MoKa 2.0 has been extensively revised to include additional ionisation centres, and the predictive capability of several of the original models has been improved by synthesizing and experimentally testing hundreds of molecules. Tautomer enumeration has been improved by expanding the search space and is now independent of the input structure. In addition, the model building, validation and analysis workflows have been improved, making it easier than ever to add your own experimental data to the MoKa prediction engine.

More information about MoKa can be found here.

Jan. 9, 2013, 8:07 a.m.

New Release: MetaSite 4.0

We are pleased to announce the release of MetaSite 4.0 for predicting Cytochrome P450-mediated biotransformations. By incorporating data from the Molecular Discovery led Human CYP Consortium Initiative, MetaSite 4.0 provides unprecedented prediction performance. Key new features include the automatic suggestion of fragments to optimise specific metabolic issues, and an interaction map of the substrate and cavity to aid optimisation in the context of the enzyme.

More information about MetaSite 4.0 can be found here.

Jan. 9, 2013, 7:59 a.m.

New Release: Mass-MetaSite 2.0

We are pleased to announce the release of Mass-MetaSite 2.0, for improved automatic and high throughput metabolite identification using LC-MS/MS data, with a top-ranked prediction success rate of >95%. Mass-MetaSite 2.0 supports several new instruments and acquisition modes, some additional metabolic reactions, and direct connection to the MetaSite 4.0 design features MetaDesign and 32D.

More information can be found on the Mass-MetaSite page here.

Dec. 20, 2012, 5:52 p.m.

New Release: WebMetabase 1.0

We are proud to announce WebMetabase, a new web-based metabolite identification database, reviewing system and design platform. The system tracks metabolic schema, chromatograms, spectra, and the parent and metabolite fragmentation that has been used during the Mass-MetaSite metabolite identification process. This enables unparalleled data exploitation, including kinetic data analysis (half-life, clearance computation and metabolite initial velocity of formation), matrix analysis (cytochrome reaction phenotyping, cross-species comparison), and/or compound series analysis (Structure-Metabolism relationship Table). In addition design tools like MetaDesign are also available via the web interface.

For more infomation, please check the WebMetabase page

Nov. 21, 2012, 10:12 a.m.

New Release: FLAP 1.0

We are pleased to announce the release of FLAP 1.0 for virtual screening, pharmacophore modelling, and 3D-QSAR. FLAP is based on GRID Molecular Interaction Fields, in combination with pharmacophoric quadruplet fingerprints, and enables candidate similarity to be calculated to a template in both ligand-based and structure-based approaches.

In addition to fingerprint similarity, FLAP enables ligand-based alignments and structure-based pose prediction. Conformational searching in combination with ligand-based alignments are used by the FLAPpharm approach for pharmacophore elucidation. Alignments based on these approaches, or additionally fuzzy maximum common subgraphs, can be used in combination with statistical approaches to generate 3D-QSAR models.

For more information see the FLAP page here.

Oct. 5, 2012, 12:35 p.m.

New Release: PharmBench v1.0

We are pleased to announce the release of a new community benchmark dataset for the evaluation of pharmacophore elucidation and molecular alignment approaches. The dataset consists of 81 targets, containing 960 ligands in total. The dataset is based on known pharmaceutically relevant co-crystallised protein ligand complexes, which were filtered to leave high-resolution structures containing drug-like small molecule ligands, aligned according to their target receptors.

The dataset can be found here.

Sept. 6, 2012, 8:49 p.m.

2nd Mass-MetaSite user meeting. The next step.

Molecular Discovery is delighted to announce the second Mass-MetaSite user meeting.

This event will be in the afternoon on Monday the 1st of October during The 15th Annual CPSA meeting (http://www.cpsa-usa.com/2012/index.html) that will be held at the Sheraton Bucks County Hotel (400 Oxford Valley Road, Langhorne, Pennsylvania 19047). This will be a forum for discussion among Mass-MetaSite to share experiences, as well as a starting point for new users that would like to join us. Specialized Molecular Discovery staff will be available for detailed discussion and to conduct training (please book the time with us as soon as possible).

Users who will present (20 min) their Mass-MetaSite experiences at the meeting include:

  • W. Shou, A. Paiva, (BMS):  Development of a Higher Throughput Metabolite Screening Assay in Early ADME Profiling Using Generic HRMS Acquisition and Automated Data Processing.
  • Shen, Jianwei J. (Abbott): High throughput MetID work flow for Early drug Discovery
  • Fillgrove, Kerry L., (Merck): Title to be determined
  • Natasha Penner,  (Biogenic) : Use of Mass-Metasite in a Discovery setting: processing microsomal metabolism data from different instruments
  • Dr. Shaw Xia, AB SCIEX Senior Application Scientist: Solving Bottlenecks in Metabolite Identification Using AB SCIEX TripleTOF™ Technology and MetabolitePilot™ Software
  • Ismael Zamora, Molecular Discovery, Ltd: New Features in MetaSite/MassmetaSite: from data to information

In addition during the same CPSA meeting, on Tuesday the 2nd of October we will have a WebMetabase workshop. At this event Kevin Bateman (Merck) and Jonathan Joseph (BMS) will provide their view of the metabolite Identification field and the WebMetabase 1.0 official release will be presented by Ismael Zamora.

Please contact Ismael Zamora (ismael@moldiscovery.com) or Paolo Benedetti (paolo@moldiscovery.com) for further details.

Oct. 17, 2011, 8:30 a.m.

1st Mass-MetaSite user meeting. The beginning.

We are delighted to announce the first Mass-MetaSite user meeting. During a one day workshop users will present their results, comments and experiences accumulated in their first year of working with Mass-MetaSite. In addition new users will be trained and assisted by MD staff during a hands-on session, designed to show the different steps of the process. The specialised Molecular Discovery staff will be available to clarify and assist during all the training procedure.

Location: Frankfurt at The Squaire (http://www.thesquaire.com/en/)

Date: Friday 25th of November 2011


10:00-11:00: Introductory Seminar and welcome: Ismael Zamora: "Principles of Mass-MetaSite and MetaSite".

11:00-12:00: Agilent ''The platform Agilent-QTOF''

12:00-13:00: Lunch

13:00-13:30: Andreas Brink from Roche: “Mass-MetaSite: A software tool to support metabolite identification in early drug discovery using QTof-MS accurate mass data.”

13:30-14:00: Marie Ahlström from AZ: “MassMetaSite speeding up the biotransformation input in drug design”.

14:00-14:30: Markus Trunzer from Novartis: “How to fix Metabolic Clearance in Drug Discovery”.

14:30-16:00: Hands on session on MassMetaSite

  • Metabolite ID workflow: From raw data file to report
  • Settings: how are they affecting my calculation?

16:00-17:00: Hands on session on WebMetabase

  • Kinetic Workflow: From experiment definition to database
  • Cytochrome Reaction Phenotyping

17:00-17:15: Closure

Contact person: blanca@leadmolecular.com,  paolo@moldiscovery.com


Jan. 31, 2011, 5:06 p.m.

New Release: Mass-MetaSite 1.0

Revolutionise your MetID process by implementing Mass-MetaSite; a new high-throughput, fully automated, and specific metabolite identification approach.
From LC-MS/MS data acquisition to specific metabolite assignment, Mass-MetaSite reduces the currently complex and time-consuming interpretation of experimental data to just a few minutes, enabling your early-stage high-throughput MetID platform to become a reality.

Aug. 2, 2010, 3:52 p.m.

Update: Pentacle 1.0.6

A new Pentacle release is available. Version 1.0.6 fixes a small bug in the ASCII export procedure from some 2D scatter plots and introduces a more rational way of updating the 3D graphics when the user changes the selection of molecules or variables.

Version 1.0.6 output files are 100% backward compatible with 1.0.5.

Many thanks to Giuseppe Ermondi, Hugo G. Theran and Roy Vaz for the reports and useful suggestions

May 25, 2010, 12:20 p.m.

New Release: Pentacle 1.0.5

Build 3D QSAR models in minutes. Align structures automatically to aid model interpretation. Screen databases to find similar compounds.

Using GRID Molecular Interaction Fields, Pentacle calculates the unique alignment independent GRIND and GRIND2 descriptors, and supercedes the older Almond software. In combination with advanced chemometric tools, 3D QSAR models can be built and validated in a few minutes, allowing users to identify the most important moieties in the dataset.

Pentacle improves upon Almond in every way; the interface guides novices through the model building process while allowing experts the ability to fine-tune parameters, the AMANDA algorithm is an automatic and more representative sampling of the GRID MIFs, and the CLACC descriptor encoding guarantees that specific descriptors selected for each structure in a series are consistent, allowing structural alignment and better interpretation of the final model.

Sept. 3, 2009, 10:11 a.m.

Update: MetaSite 3.0.4

A new, improved, MetaSite package is immediately available for download. Some bugs were fixed in this release so we recommend this upgrade to all users.

April 30, 2009, 10:07 a.m.

Update: VolSurf+ 1.0.4

An updated VolSurf+ package is immediately available for download. Several minor problems were found and fixed, so it is a recommended upgrade for all users.

Get it from the project page.

March 16, 2009, 4:51 p.m.

New Release: MoKa 1.1

We are proud to announce the immediate availability of the next major release of our pKa modelling software, MoKa 1.1, featuring:

  • New and improved pKa prediction models
  • Improved tautomers enumeration code, with abundance estimation
  • LogP and LogD calculation including:
    • LogD calculation with user defined LogP values
    • LogP calculation with user defined LogD value
  • Improved 2D structure layout
  • Interactive 2D structure editing
  • Rename structures by SD attribute
  • Improved mol2 parsing

Improved robustness, ease of use, and integration with Accelrys' Pipeline Pilot complete the feature set.

Download MoKa now!

Feb. 16, 2009, 6:23 p.m.

New Release! VolSurf+ 1.0

Vsplus modellerUse predictive ADME more effectively in lead identification and optimization. Calculate over 100 GRID-based ADME relevant descriptors to prioritize hits, create and explore models, and interactively optimize compounds in ADME space using created or provided libraries.

VolSurf+ is a completely re-architected solution based on the popular VolSurf 4, with improved usability and data handling, as well as new descriptors and analyses.

Multi-platform support enables computational and medicinal chemists to work together more effectively, and three task-based interfaces are now provided to help support this: VolSurf+ Selector enables the virtual screening of compounds using ADME relevant descriptors, VolSurf+ Modeller enables the detailed modelling of physicochemical properties through a range of statistical analyses and graphs, and VolSurf+ Designer allows the interactive design of compounds with simultaneous projection in multiple models.

Check out VolSurf+

Oct. 17, 2008, 11:54 a.m.

New Release! MetaSite 3.0

Optimize metabolic stability earlier in lead optimization in tandem with potency and selectivity. Find alternative modification sites to reduce the risk of creating toxic CYP inhibitors. Predict metabolite profiles to speed up experimental analysis.

Using GRID Molecular Interaction Fields for spatial recognition, alongside chemical reactivity and reaction mechanism propensity, MetaSite is training-set independent leading to robust predictivity (about 85% accuracy).

MetaSite is the only software generated using data from the human CYP consortium initiative led by Molecular Discovery.

Take a look at MetaSite

Oct. 16, 2008, 11:51 a.m.

Cytochrome P450 Consortium launched!

Seven pharmaceutical companies (Accelera, AstraZeneca, Novartis, Pfizer, Sanofi-Aventis, Servier, and Solvay Pharmaceuticals) have already signed up to participate in a consortium led by Molecular Discovery, aimed at generating comprehensive experimental data for human CYP metabolism and developing predictive in silico models.

Find out more

April 30, 2008, 8:56 a.m.

Update: MoKa 1.0.3

An updated MoKa package is immediately available for download. Several minor problems were found and fixed, so it is a recommended upgrade for all users.

For more information, be sure to check the page of changes .

March 3, 2008, 10:57 a.m.

New Release! MoKa 1.0

We would like to introduce MoKa for the pKa prediction of organic compounds.

25000 training pKa values. Accurate to 0.4 log units and customizable with your in-house data. MoKa lets you graphically profile your compounds, as well as normalize or enumerate a million compounds per hour. MoKa is the most advanced pKa prediction suite available today

Don't get caught using the wrong tautomer or protonation state again!

Project page

July 5, 2007, 6:26 p.m.

Release: Shop 2.0.1

A new version of the SHOP programme is available. The version 2.0 introduces a new concept of scaffold search based on the complementarity with a receptor binding site. This version also includes a new virtual reaction utility, which allows building ad-hoc fragment databases in a very simple way. The speed of operation, the graphics interface and the memory management were also largely improved. More informations in the project page.

March 7, 2006, 6:41 p.m.

Release: Shop 1.0

An updated version of the Shop programme is available. This release fixes few issues related to error tracking and reporting; a sample database is also provided. Distribution packages for Linux and Windows are available from the download page.

Feb. 8, 2006, 1:14 p.m.

Release: Shop 1.0.0 rc1

We are proud to announce the immediate availability of a brand new software for scaffold hopping.

Please, have a look at the main Shop page for more details. Distribution packages for Linux and Windows are available from the download page.

Jan. 17, 2006, 4:20 p.m.

Release: MetaSite 2.7.3

An updated version of the MetaSite programmes has been released. This release introduces several improvements both in the GUI and command line applications. Please, see the CHANGELOG page and the User Manual for details. Distribution packages for Linux, IRIX and Windows are available from the download page.

Dec. 30, 2004, 6:53 p.m.

Update: MetaSite 2.5.3

An updated version of the MetaSite programmes has been released. This release fixes a few minor issues with the conformational sampling and introduces a few improvements in the fragment recognition routines. Distribution packages for Linux, IRIX and Windows are available from the download page.

Dec. 1, 2004, 3:21 p.m.

Release: MetaSite 2.5.0

A new release of the MetaSite programme is available for download. Various usability features have been introduced: 2D depiction of the imported substrates is now supported, together with direct printing of the predicted sites of metabolism. Also, it is now possible to export the predicted results as SD files.

Installation packages for IRIX, Linux and Windows platforms are available from the download page.

Oct. 15, 2004, 1:40 p.m.

Update: MetaSite 2.4.9

An updated version of the MetaSite programmes has been released. Distribution packages for Linux, IRIX and Windows are available from the download page.

Oct. 4, 2004, 4:02 p.m.

Release: VolSurf 4

After two years of development we are proud to announce the availability of the next major release of VolSurf. As usual the package is available in the download page. The list of improvements of this release is available here .

Oct. 4, 2004, 10:49 a.m.

Update: GRID 22 for Windows

An updated GRID 22 package for Windows is available for download. This revision fixes a problem with Windows XP Service Pack 2, where at startup it is not possible to find the license file. All of the already granted GRID 22 licenses will still be valid with this new release.

Aug. 31, 2004, 3:25 p.m.

Release: MetaSite 2

A new version of the MetaSite programme has been released. Distribution packages for Linux, IRIX and Windows are available from the download page.

June 10, 2004, 1:49 p.m.

Update: GRID22

Updated GRID22 packages are available for download. This revision fixes a harmless yet annoying delay at Gview and Greater startup.

All of the already granted GRID22 licenses will still be valid with this new release.

June 9, 2004, 2:10 p.m.

Update: MetaSite 1.9.1

An updated MetaSite package is available for download. Apart a few minor adjustments and fixes this revision of the program corresponds to the one presented at the Users Meeting.

All of the already granted licenses will still be valid with this new release.

June 3, 2004, 6:31 p.m.

Release: GRID22

A new version of the GRID programmes has been released. Installation packages for IRIX, Linux and Windows platforms are available from the download page.

March 29, 2004, 11:03 a.m.

Update: MetaSite 1.7.0 released

An updated MetaSite package is available for download. All of the already granted licenses will still be valid with this new release, so every user is encouraged to upgrade.

Oct. 14, 2003, 6:14 p.m.

1st Molecular Discovery Users meeting

For the very first time, Molecular Discovery Users will have the opportunity to gather in the same place along with all our staff. This 3 days meeting, scheduled for May 2004, will be a unique occasion to learn about old and new MD projects, work on real case topics, share thoughts, and have fun! The official page for the event, with a detailed agenda and registration form, is here.

Aug. 29, 2003, 1:24 p.m.

Update: MetaSite 1.1.0

An updated MetaSite package is available for download. All of the already granted licenses will still be valid with this new release, so every user is encouraged to upgrade.

May 24, 2003, 1:23 p.m.

Update: Almond 3.2.0a

An updated Almond package with a new plotGrid executable is available for Linux and IRIX. Please upgrade if you are experiencing problems with plotGrid.

May 23, 2003, 2:19 a.m.

4th European Workshop in Drug Design

We are really proud to announce our partecipation with a case study to the fourth edition of this "unique workshop for researchers at Universities and in the Pharmaceutical Industry, to be held in Certosa di Pontignano, Siena", from May 25 to June 1. More info in the page.

April 14, 2003, 9:05 a.m.

Release: Almond 3.2.0

A new program is available for download: Almond 3.2.0, formerly distributed by MIA s.r.l. , for generating and handling alignment independent 3D descriptors.

Learn more

Download page

April 10, 2003, 4:01 p.m.

Update: MetaSite 1.0.6

We discovered and fixed a potential problem that could lead to a crash while importing molecules. All Windows users are encouraged to download and install the updated version.

April 7, 2003, 5:26 p.m.

Update: VolSurf 3.0.11

An updated VolSurf package is available in the page. In this release we made only some small fixes and added the new license manager. Users of VolSurf prior to 3.0.5 are encouraged to upgrade, while all the others may choose to wait for the license to expire before reinstalling.

March 27, 2003, 6:18 p.m.

Release: GRID 21

We are proud to announce the immediate availability of GRID 21, for IRIX and Linux platforms. As usual, packages can be found in the page.

PLEASE NOTE: the procedure for obtaining the license lines has changed; the new procedure is very simple and completely web-based. More information about this in the download page.

March 10, 2003, 1:34 a.m.

New software: MetaSite

MetaSite is a tool for fast and accurate predictions of the position(s) where a known molecule will be more likely metabolised by cytochromes 2C9, 2D6 and 3A4.

Project page

Download page