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Journal of Computer-Aided Molecular Design|April 8, 2004
Relative free energies of binding to thymidylate synthase of 2- and/or 4-thio and/or 5-fluoro analogues of dUMPAdam Jarmuła, Piotr Cieplak, Andrzej Leś, et al.Journal of Computer-Aided Molecular Design|June 1, 1995
Simulation analysis of formycin 5'-monophosphate analog substrates in the ricin A-chain active siteM A Olson, J P Scovill, D C HackJournal of Computer-Aided Molecular Design|June 3, 2026
MHNNMDA: multi-stage hypergraph neural network for predicting miRNA-disease association typesYan Sun, Xiaohan Zhang, Xiaoqi Tang, et al.Journal of Computer-Aided Molecular Design|June 5, 2026
Quinoline-2-carboxamide-phenylacetamide hybrids as preliminary antimicrobial and cytotoxic hits: Synthesis, biological screening, molecular docking, and in silico ADMET profilingAamal A Al-Mutairi, Ibrahim A Bala, Abdelsattar M Omar, et al.Journal of Computer-Aided Molecular Design|June 5, 2026
Discovery of potent and selective LRRK2 inhibitors with preserved activity against the G2019S mutant via multi-stage virtual screeningYan Ma, Xinle Yang, Wentao Wang, et al.Journal of Computer-Aided Molecular Design|September 4, 2014
A density functional reactivity theory (DFRT) based approach to understand the interaction of cisplatin analogues with protecting agentsAmrit Sarmah, Ram Kinkar RoyJournal of Computer-Aided Molecular Design|January 1, 1989
A theoretical study of the Si-O bond in disiloxane and related moleculesR J Abraham, G H GrantJournal of Computer-Aided Molecular Design|May 29, 2026
Flexibility-driven design of etoposide derivatives targeting Daam1: a thermodynamics-guided strategy against breast cancer metastasisXinqi Zhu, Yuhang Shen, Peifang Cao, et al.Journal of Computer-Aided Molecular Design|December 3, 2005
Descriptor collision and confusion: toward the design of descriptors to mask chemical structuresCristian Bologa, Tharun Kumar Allu, Marius Olah, et al.Journal of Computer-Aided Molecular Design|December 1, 1996
E-state fields: applications to 3D QSARG E Kellogg, L B Kier, P Gaillard, et al.Pageof 265