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Journal of Computer-Aided Molecular Design|April 6, 2026
Computer-aided discovery of CDK16 inhibitors: a docking-augmented machine learning regression modelling approachTaqwa Alfararjeh, Safa Dauod, Mamon Hatmal, et al.Journal of Computer-Aided Molecular Design|January 1, 1989
Computer simulation study of the binding of an antiviral agent to a sensitive and a resistant human rhinovirusT P Lybrand, J A McCammonJournal of Computer-Aided Molecular Design|September 29, 2006
RNA unrestrained molecular dynamics ensemble improves agreement with experimental NMR data compared to single static structure: a test caseRobert A Beckman, David Moreland, Shirley Louise-May, et al.Journal of Computer-Aided Molecular Design|December 6, 2011
Some findings relevant to the mechanistic interpretation in the case of predictive models for carcinogenicity based on the counter propagation artificial neural networkNatalja Fjodorova, Marjana NovičJournal of Computer-Aided Molecular Design|March 7, 2012
Quantum mechanical polar surface areaGijs Schaftenaar, Jakob de VliegJournal of Computer-Aided Molecular Design|January 27, 2007
Pushing the boundaries of 3D-QSARRichard D Cramer, Bernd WendtJournal of Computer-Aided Molecular Design|June 15, 2026
Quercetin targets IGF1 signaling in gastric cancer: a synergy of network pharmacology, molecular simulations, and in vitro functional assaysShao-Ji Li, Xiaoping Yang, Wedad Mawkili, et al.Journal of Computer-Aided Molecular Design|May 4, 2005
Quantitative structure-activity relationships of mutagenic activity from quantum topological descriptors: triazenes and halogenated hydroxyfuranones (mutagen-X) derivativesP L A Popelier, P J Smith, U A ChaudryJournal of Computer-Aided Molecular Design|July 10, 2026
N-aryl oleamides derived from indonesian palm oil as anticancer agents: from in silico design to synthesis and in vitro assayJumina, Umi Nurwahidah, Yehezkiel Steven Kurniawan, et al.Journal of Computer-Aided Molecular Design|June 23, 2026
An integrated in silico and in vitro approach to decipher the anti-tubercular potential of novel thiazetidine scaffoldsN Thansila Parvin, Kaushik Chanda, M M BalamuraliPageof 263