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