13,000 Compounds

Outbreak of coronavirus disease (COVID-19) was first reported from Wuhan, China, on 31 December 2019.

Coronaviruses (CoV) are a large family of viruses that cause illness ranging from the common cold to more severe diseases such as Middle East Respiratory Syndrome (MERS-CoV) and Severe Acute Respiratory Syndrome (SARS-CoV). A novel coronavirus (nCoV) is a new strain that has not been previously identified in humans.

Coronaviruses are zoonotic, meaning they are transmitted between animals and people. Detailed investigations found that SARS-CoV was transmitted from civet cats to humans and MERS-CoV from dromedary camels to humans. Several known coronaviruses are circulating in animals that have not yet infected humans.

ChemDiv Virtual Screening Methodology
Swiss Prot Protein Targets and PDB X Ray Structure Search: ACE2, PLpro , 3CLP
Training Sets ChEMBL 25, PubMed, Current Patent Literature (CAS, Integrity)
Machine Learning Data Curation:
a) KNIME/ RDKit , kNN classifier, Distance in BitVector Cosine Space, FCFP12 (10,240 bit) fingerprints
b) Hybrid 2D QSAR/Fingerprint Model Kernel Chemical Classification/Regression (kcc)
3D Shape Similarity
Virtual Screening :
APF®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.

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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