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Journal of Computer-Aided Molecular Design|June 8, 2015
Comparison of bioactive chemical space networks generated using substructure- and fingerprint-based measures of molecular similarityBijun Zhang, Martin Vogt, Gerald M Maggiora, et al.Journal of Computer-Aided Molecular Design|October 20, 2019
Network-based piecewise linear regression for QSAR modellingJonathan Cardoso-Silva, Lazaros G Papageorgiou, Sophia TsokaJournal of Computer-Aided Molecular Design|January 18, 2018
Design of a tripartite network for the prediction of drug targetsRyo Kunimoto, Jürgen BajorathJournal of Computer-Aided Molecular Design|March 28, 2018
Binding free energy calculations to rationalize the interactions of huprines with acetylcholinesteraseÉrica C M Nascimento, Mónica Oliva, Juan AndrésJournal of Computer-Aided Molecular Design|February 22, 2018
Insight into the molecular mechanism of yeast acetyl-coenzyme A carboxylase mutants F510I, N485G, I69E, E477R, and K73R resistant to soraphen AJian Gao, Li Liang, Qingqing Chen, et al.Journal of Computer-Aided Molecular Design|February 14, 2018
Protein-ligand interfaces are polarized: discovery of a strong trend for intermolecular hydrogen bonds to favor donors on the protein side with implications for predicting and designing ligand complexesSebastian Raschka, Alex J Wolf, Joseph Bemister-Buffington, et al.Journal of Computer-Aided Molecular Design|November 15, 2017
Impact of domain knowledge on blinded predictions of binding energies by alchemical free energy calculationsAntonia S J S Mey, Jordi Juárez Jiménez, Julien MichelJournal of Computer-Aided Molecular Design|October 8, 2017
From bird's eye views to molecular communities: two-layered visualization of structure-activity relationships in large compound data setsShilva Kayastha, Ryo Kunimoto, Dragos Horvath, et al.Journal of Computer-Aided Molecular Design|November 5, 2017
Protein-ligand docking using FFT based sampling: D3R case studyDzmitry Padhorny, David R Hall, Hanieh Mirzaei, et al.Journal of Computer-Aided Molecular Design|November 22, 2017
Discovery of small molecules binding to the normal conformation of prion by combining virtual screening and multiple biological activity evaluation methodsLanlan Li, Wei Wei, Wen-Juan Jia, et al.Pageof 265