MCL1 Targeted Library Selection

12,000 Compounds

Swiss Prot Protein Targets and PDB X Ray Structure Search
ChemDiv Virtual Screening Methodology
ChEMBL 26 and Integrity SAR data
Training Sets ~5k structures

Machine Learning Data Curation :

a) KNIME/ RDKit , FCFP12 (10,240 bit) fingerprints and BCUT descriptors
b) XGBoost Tree Ensemble (Regression) Machine Learning model
3D Shape Similarity Virtual Screening:
MolSoft , Lam et al J. Comp Aided. Mol. Design (2017, 2018 & 2019); APF Totrov Chem Biol Drug Des. (2008)
Structure Based (Ligands, Fragments, Covalent Fragments) Docking / Virtual Screening
a) Multiple Receptor Conformation (MRC) 4D Docking; ICM Pro MolSoft , Bottegoni et al (2009) J. Med. Chem. 52:397
b) Ligand Biased Ensemble receptor Docking ( LigBEnD ); ICM Pro MolSoft , Lam et al J. Comp Aided. Mol. Design (
REOS MedChem & PAINS Filters – Removal of reactive, toxic, promiscuous, and other undesirable structural motifs
Diversity Picking (Tanimoto ): RDKit implementation of the MaxMin algorithm Ashton, M. et. al., Quant.Struct. Act. Relat ., 2002, 21, 598 604.

Examples of Structures

Medicinal and Computational Chemistry Dept., ChemDiv, Inc.
12760 High Bluff Dr, San Diego, CA, 92130
Phone: + 1 916 234 0888
Fax: +1 858 794 4931
Email: ChemDiv@chemdiv.com

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