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.
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.
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.
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.
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.