Fig. 8
From: Chemoinformatics and structural bioinformatics in OCaml
Performance of ACPC in the electrostatic space, using Parmap for parallelization. Open Babel 2.3.9’s MACCS and FP4 C++ implementations run-times are shown to give an order of magnitude. Run-times were averaged over three runs. Protein target: Human immunodeficiency virus type 1 protease (HIVPR) from the Database of Useful Decoys Enhanced (DUDE [93]); 26450 ligands and decoys