Author: Glantz-Gashai, Yitav; Meirson, Tomer; Reuveni, Eli; Samson, Abraham O
Title: Virtual screening for potential inhibitors of Mcl-1 conformations sampled by normal modes, molecular dynamics, and nuclear magnetic resonance Document date: 2017_6_19
ID: 47srfqzl_3
Snippet: Virtual screening is currently a classical tool in drug discovery applied in the search for novel compounds that target a given protein of interest. 18 Computational screening approaches have gained general acceptance because, in comparison with high-throughput screening techniques, they are able to decrease both time and cost by limiting the number of compounds that must be experimentally tested. 19 There are two main approaches for virtual scre.....
Document: Virtual screening is currently a classical tool in drug discovery applied in the search for novel compounds that target a given protein of interest. 18 Computational screening approaches have gained general acceptance because, in comparison with high-throughput screening techniques, they are able to decrease both time and cost by limiting the number of compounds that must be experimentally tested. 19 There are two main approaches for virtual screening: 1) ligand-based and 2) structure-based virtual screening. The latter approach is often used if the three-dimensional (3D) structure of a drug target is available from experimental studies. For Mcl-1, several experimental structures are available and are listed in Supplementary materials, Table S1 .
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