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Lead Drug Screening, Scoring, and Ranking
Poster Title: Lead Drug Screening, Scoring, and Ranking
Submitted on 25 Feb 2021
Author(s): MedAI
Poster Views: 93
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Poster Information
Abstract: Measurements such as potency, selectivity, solubility, permeability, metabolic stability, low Cytochrome P450 (CYP) inhibition and good pharmacokinetic (PK) properties tend to apply across most small-molecule discovery programs, as well as the increasing use of calculations to confine lipophilicity (logP/ cLogP), molecular weight and a growing number of other molecular descriptors. Various new guideposts such as ligand efficiency (LE), lipophilic efficiency (LipE), and lipophilic ligand efficiency (LLE), rotatable bonds and topological polar surface area (TPSA) have also been introduced. Further assays and computational approaches that attempted to model absorption, distribution, metabolism, excretion and toxicity (ADMET) are developed. Molecular docking algorithms are regularly used to virtual screen large numbers of compounds to identify potential leads. In this mode, parameters of the docking algorithm are often modified to optimize the speed of calculation.Summary: Lead compounds show pharmacological activity against a biological target and the progressive optimization of the pharmacological properties. References: abuse »
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