抗新冠病毒筛选库

保存条件 ：冷冻

英文名 ：CORONAVIRUS Library

库存 ：21145

供应商 ：Chemdiv

规格 ：1mg

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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