J Chem Inf Model - SHAFTS: a hybrid approach for 3D molecular similarity calculation. 1. Method and assessment of virtual screening.

Tópicos

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Resumo

We developed a novel approach called SHAFTS (SHApe-FeaTure Similarity) for 3D molecular similarity calculation and ligand-based virtual screening. SHAFTS adopts a hybrid similarity metric combined with molecular shape and colored (labeled) chemistry groups annotated by pharmacophore features for 3D similarity calculation and ranking, which is designed to integrate the strength of pharmacophore matching and volumetric overlay approaches. A feature triplet hashing method is used for fast molecular alignment poses enumeration, and the optimal superposition between the target and the query molecules can be prioritized by calculating corresponding "hybrid similarities". SHAFTS is suitable for large-scale virtual screening with single or multiple bioactive compounds as the query "templates" regardless of whether corresponding experimentally determined conformations are available. Two public test sets (DUD and Jain's sets) including active and decoy molecules from a panel of useful drug targets were adopted to evaluate the virtual screening performance. SHAFTS outperformed several other widely used virtual screening methods in terms of enrichment of known active compounds as well as novel chemotypes, thereby indicating its robustness in hit compounds identification and potential of scaffold hopping in virtual screening.

Resumo Limpo

develop novel approach call shaft shapefeatur similar d molecular similar calcul ligandbas virtual screen shaft adopt hybrid similar metric combin molecular shape color label chemistri group annot pharmacophor featur d similar calcul rank design integr strength pharmacophor match volumetr overlay approach featur triplet hash method use fast molecular align pose enumer optim superposit target queri molecul can priorit calcul correspond hybrid similar shaft suitabl largescal virtual screen singl multipl bioactiv compound queri templat regardless whether correspond experiment determin conform avail two public test set dud jain set includ activ decoy molecul panel use drug target adopt evalu virtual screen perform shaft outperform sever wide use virtual screen method term enrich known activ compound well novel chemotyp therebi indic robust hit compound identif potenti scaffold hop virtual screen

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