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.
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