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.
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
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.