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Journal of Computer-Aided Molecular Design|April 1, 1991
A supermolecule study of the effect of hydration on the conformational behaviour of leucine-enkephalinI N Demetropoulos, N GreshJournal of Computer-Aided Molecular Design|September 28, 2007
Epik: a software program for pK( a ) prediction and protonation state generation for drug-like moleculesJohn C Shelley, Anuradha Cholleti, Leah L Frye, et al.Journal of Computer-Aided Molecular Design|November 24, 2007
Protein-ligand docking with multiple flexible side chainsYong Zhao, Michel F SannerJournal of Computer-Aided Molecular Design|December 5, 2008
Molecular modelling evaluation of the cytotoxic activity of podophyllotoxin analoguesMd Afroz Alam, Pradeep Kumar NaikJournal of Computer-Aided Molecular Design|December 4, 2008
Comparison of structure fingerprint and molecular interaction field based methods in explaining biological similarity of small molecules in cell-based screensPekka Tiikkainen, Antti Poso, Olli KallioniemiJournal of Computer-Aided Molecular Design|July 25, 2007
Outliers in SAR and QSAR: 2. Is a flexible binding site a possible source of outliers?Ki Hwan KimJournal of Computer-Aided Molecular Design|September 22, 2022
Comprehensive evaluation of end-point free energy techniques in carboxylated-pillar[6]arene host-guest binding: I. Standard procedureXiao Liu, Lei Zheng, Chu Qin, et al.Journal of Computer-Aided Molecular Design|November 1, 2022
The FMO2 analysis of the ligand-receptor binding energy: the Biscarbene-Gold(I)/DNA G-Quadruplex case studyRoberto Paciotti, Cecilia Coletti, Alessandro Marrone, et al.Journal of Computer-Aided Molecular Design|September 16, 2022
Epilogue to the Gerald Maggiora Festschrift: a tribute to an exemplary mentor, colleague, collaborator, and innovatorVeerabahu Shanmugasundaram, Jürgen Bajorath, Ralph E Christoffersen, et al.Journal of Computer-Aided Molecular Design|November 2, 2022
Reliable gas-phase tautomer equilibria of drug-like molecule scaffolds and the issue of continuum solvationAndreas H GöllerPageof 265