Team, Visitors, External Collaborators
Overall Objectives
Research Program
Highlights of the Year
New Software and Platforms
New Results
Partnerships and Cooperations
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Section: New Results

Convex-PL and entropy

During the 2019 we continued developing our knowledge-based scoring function for protein-ligand interactions called Convex-PL  [44]. We introduced a new descriptor characterizing side-chain entropy, tried two ways of computing the solvent-accessible surface area (SASA) descriptors with either using buried SASA, or SASA of those atoms that are contributing to the protein-ligand interaction according to the scoring function design (i.e which are within the cutoff distance of an interaction potential). Using these descriptors alongwith Convex-PL score and ligand side chain entropy descriptor, we trained a ridge regression model to predict binding affinities. This modification of Convex-PL was assessed on the CASF Benchmark 2016 released in the end of 2018, and on a subset of the DUD benchmark  [42]. We are currently preparing the corresponding manuscript for submission.