metasite5 .1.1 mass metasite3 .3.2 webmetabase3 .2.0 moka2 .6.6 flap2 .2.1 volsurf 1.0.7 . l grid22c pentacle1 .0.7 shop2 .0.5 better drug design decisions using molecular interaction fields our proprietary grid forcefield comprehensively describes molecules from the perspective of their interaction partner . from hit finding through lead optimisation to pharmacokinetic and metabolism prediction using molecular interaction fields has been demonstrated to be highly effective in all aspects of drug discovery . lead hop to different scaffolds to improve chemical diversity and intellectual property . find hits that complement receptor interaction fields . combine with statistical approaches to understand which field regions are more critical for your target . explore the hydrophobic and water interaction fields to model solubility and permeation . use receptor complementarity combined with chemical reactivity for metabolism prediction . know more about our solutions acquire one or more products 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 metasite mass 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 vall s barcelona . more information and the registration form are available here software metasite massmetasite webmetabase moka flap volsurf grid pentacle shop metadesign integration help and support support feedback log in register molecular discovery about us blog consortia publications