Ligand Based Lead Discovery using MolSoft's Atomic Property Fields Method

This webinar was recorded on 10/18/2017 - see www.molsoft.com/apf.html The Atomic Property Field (APF) method developed by MolSoft ( Totrov 2008) is a 3D pharmacophoric potential implemented on a continuously distributed grid which can be used for ligand docking and scoring. APF can be generated from one or more high affinity scaffolds and seven properties are assigned from empiric physico-chemical components. These properties include: hydrogen bond donors, acceptors, Sp2 hybridization, lipophilicity, size, electropositive/negative and charge (image above). A single ligand atom can contribute to multiple fields; multiple similar ligand atoms in a spatially consistent location result in a strong pharmacophore signal for their features in this location. APF has also been extended to multiple flexible ligand alignments using an iterative procedure. APF uses Monte Carlo minimization in the atomic property fields potentials in conjunction with standard force-field energies.