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Docking and Scoring
EP33039
Poster Title: Docking and Scoring
Submitted on 23 Sep 2020
Author(s): AI & Medicine
Affiliations:
Poster Views: 226
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Poster Information
Abstract: Lead compounds show pharmacological activity against a biological target and the progressive optimization of the pharmacological properties. 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: 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.References: https://aimed.protheragen.com/lead-drug-screening-scoring-and-ranking.htmlReport abuse »
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