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MCL1 Targeted Library Selection

MCL1 Targeted Library Selection

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Description
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:
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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