Discovery of new potent lysine specific histone demythelase-1 inhibitors (LSD-1) using structure based and ligand based molecular modelling and machine learning
Shada J. Alabed, Malek Zihlif, Mutasem O. Taha
Abstract
Structure-based and ligand-based pharmacophores were allowed to compete within genetic algorithm/machine learning to yield three pharmacophores. Subsequent virtual screening identified three nanomolar LSD-1 inhibitors.
Topics & Concepts
LysineHistoneComputational biologyLigand (biochemistry)ChemistryDrug discoveryCombinatorial chemistryBiochemistryStereochemistryBiologyAmino acidReceptorGeneComputational Drug Discovery MethodsClick Chemistry and ApplicationsMicrobial Natural Products and Biosynthesis