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Literature DB >> 34302681

Identification of Pan-Assay INterference compoundS (PAINS) Using an MD-Based Protocol.

Pedro R Magalhães¹, Pedro B P S Reis¹, Diogo Vila-Viçosa¹, Miguel Machuqueiro¹, Bruno L Victor².

Abstract

Pan-assay interference compounds (PAINS) are promiscuous molecules with multiple behaviors that interfere with assay readouts. Membrane PAINS are a subset of these compounds that influence the function of membrane proteins by nonspecifically perturbing the lipid membranes that surround them. Here, we describe a computational protocol to identify potential membrane PAINS molecules by calculating the effect that a given compound has on the bilayer deformation propensity.

Entities: Chemical

Keywords: Molecular dynamics; Potential of mean force; Umbrella sampling

Mesh：

Substances：

Year: 2021 PMID： 34302681 DOI： 10.1007/978-1-0716-1468-6_15

Source DB: PubMed Journal: Methods Mol Biol ISSN： 1064-3745

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