CCL: FLAP 2.1 released

[Simon Cross <simon-$-moldiscovery.com>]

 Sent to CCL by: Simon Cross [simon:moldiscovery.com]
Dear Colleagues, we are happy to announce the release of FLAP 2.1 for
 virtual screening, pharmacophore modelling, 3D-QSAR, docking, and water
 prediction. 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. FLAP has been validated against a
 number
 of prospective targets to find adenosine receptor antagonists, folate
 cycle inhibitors, NorA inhibitors, and influenza viruses.
FLAP 2.1 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.
 Key features include:
- Fast ligand-based and structure-based virtual screening using FLAP
 fingerprints
 - Improved virtual screening accuracy using FLAP alignment and GRID MIF
 scoring
 - Optional user-specified pharmacophoric feature constraints
- Ligand-based alignment and structure-based pose prediction using
 GRID
 MIFs
 - Pharmacophore elucidation and screening
 - Automatic pocket detection for structure-based design
 - GRID MIF calculation using all standard GRID probes
 - Electron density visualisation
- Linear Discriminant Analysis enables the training of target focused
 scoring functions
 - Enrichment plot analysis enables screening approach validation prior
 to prospective screening
 - Fuzzy maximal common substructure alignment
 - 3D-QSAR analysis
 - WaterFLAP water prediction, scoring, and analysis
 - FLAPdock docking using GRID MIFs and WaterFLAP waters
- MoKa integration for automatic protonation and tautomer enumeration
 and selection (requires FLAP-Suite edition or separate MoKa license)
 - VolSurf+ integration to enable virtual screening that includes
 pharmacokinetic properties (requires a separate VolSurf+ license)
 FLAP is available for both Windows and Linux operating systems.
 More information about FLAP can be found here:
 http://www.moldiscovery.com/soft_flap.php
 Kind regards,
 Simon
 Dr. Simon Cross
 Snr Scientist & Product Manager
 Molecular Discovery Ltd
 Email: simon[at]moldiscovery[dot]com
Molecular Discovery provides robust, high-quality and innovative
 computational methods addressing pharmaceutical needs in the field of
 drug discovery, including methods for virtual screening, lead
 optimisation, ADME modelling and metabolism research.
Molecular Discovery software products offer calculation of accurate
 Molecular Interaction Fields for structure-based design (GRID), water
 prediction for structure-based design (FLAP), ligand-based and
 structure-based virtual screening (FLAP), pharmacophore elucidation
 (FLAP), metabolism prediction (MetaSite), metabolite identification
 (Mass-MetaSite), scaffold hopping (SHOP), pKa prediction (MoKa),
 3D-QSAR
 modeling (FLAP, Pentacle), and ADME modelling (VolSurf+) to improve
 efficiency in modern drug discovery.
 More information can be found on the main page:
 http://www.moldiscovery.com/