A platform for target prediction of phenotypic screening hit molecules
نویسندگان
چکیده
منابع مشابه
A rapid identification of hit molecules for target proteins via physico-chemical descriptors.
We report here a novel computationally fast protocol (RASPD) for identifying good candidates for any target protein from any molecule/million molecule database. A QSAR-type equation sets up the extent of complementarity of the physico-chemical properties of the target protein and the candidate molecule and an estimate of the binding energy is generated. A correlation coefficient of 0.84 and an ...
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MOTIVATION High-throughput phenotypic assays reveal information about the molecules that modulate biological processes, such as a disease phenotype and a signaling pathway. In these assays, the identification of hits along with their molecular targets is critical to understand the chemical activities modulating the biological system. Here, we present HitPick, a web server for identification of ...
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ژورنال
عنوان ژورنال: Journal of Molecular Graphics and Modelling
سال: 2020
ISSN: 1093-3263
DOI: 10.1016/j.jmgm.2019.107485