2026· Methods in molecular biology· Vol 3061, pp.
311-322
· 0 citations
Medicine
TL;DR
This chapter reviews how QM methods can guide synthesis planning by complementing chemist expertise, literature precedent, and computer-assisted synthesis planning (CASP) tools and demonstrates how QM-driven synthesis planning can support the identification of synthetically accessible drug candidates and advance progress in making the compounds.
This chapter presents the perspective of computational chemists at Sygnature Discovery on the growing need to integrate quantum mechanics (QM) with artificial intelligence (AI) to improve the efficiency and effectiveness of modern drug design.
Alexander Heifetz, Girinath G. Pillai, M. Quareshy et al.· Methods in molecular biology· 0 citations
Key QM applications-torsional profiles, spectra prediction, reactivity analysis, and modeling of non-covalent interactions-highlighting their impact and limitations are reviewed, illustrating the trade-off between speed and accuracy.
C. Tautermann, M. Degroote, Benjamin Ries· Methods in molecular biology· 0 citations
A state-aware functional classifier (SAFC) is developed that integrates molecular dynamics derived receptor ensembles, ensemble docking and protein ligand interaction graphs that provides dynamics-aware functional activity rankings for generated molecules that were partly complementary to docking, drug-likeness and syn...
H. Kumar, Zheng-Xiao Yang, Yankai Yu et al.· bioRxiv· 0 citations
This chapter describes a structure-based computational approach to perform high-throughput ligand screens of chemical libraries using open-source software programs and illustrates this workflow with the enzymatic molecular target NAD(P)H:quinone oxidoreductase1 (NQO1), which is overexpressed in a number of human solid...
Audrey G. Fikes, Melissa C. Srougi· Methods in molecular biology· 0 citations
It is shown that prospective structure selection, rather than structure generation, represents the primary bottleneck in ensemble-based VS, highlighting an urgent need for novel structural descriptors to identify high-performing conformations.
Jaeoh Shin, K. Joo, Jejoong Yoo· Journal of Chemical Informat...· 1 citation
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