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Journal of Computer-Aided Molecular Design|November 26, 2003
Molecular model of the neural dopamine transporterAina Westrheim Ravna, Ingebrigt Sylte, Svein G DahlJournal of Computer-Aided Molecular Design|September 27, 2008
Parameterization of an empirical model for the prediction of n-octanol, alkane and cyclohexane/water as well as brain/blood partition coefficientsMohamed Zerara, Jürgen Brickmann, Robert Kretschmer, et al.Journal of Computer-Aided Molecular Design|September 18, 2008
A virtual library of constrained cyclic tetrapeptides that mimics all four side-chain orientations for over half the reverse turns in the protein data bankSage Arbor, Garland R MarshallJournal of Computer-Aided Molecular Design|September 10, 2008
Role of protein flexibility in the design of Bcl-X(L) targeting agents: insight from molecular dynamicsWilliam Novak, Hongming Wang, Goran KrilovJournal of Computer-Aided Molecular Design|September 12, 2008
On the interpretation and interpretability of quantitative structure-activity relationship modelsRajarshi GuhaJournal of Computer-Aided Molecular Design|September 15, 2016
Prediction of peptide binding to a major histocompatibility complex class I molecule based on docking simulationTakeshi IshikawaJournal of Computer-Aided Molecular Design|June 21, 2017
New insights into human farnesyl pyrophosphate synthase inhibition by second-generation bisphosphonate drugsD Fernández, R Ramis, J Ortega-Castro, et al.Journal of Computer-Aided Molecular Design|September 21, 2016
Blind prediction of distribution in the SAMPL5 challenge with QM based protomer and pK a correctionsFrank C Pickard, Gerhard König, Florentina Tofoleanu, et al.Journal of Computer-Aided Molecular Design|August 11, 2018
Hybrid receptor structure/ligand-based docking and activity prediction in ICM: development and evaluation in D3R Grand Challenge 3Polo C-H Lam, Ruben Abagyan, Maxim TotrovJournal of Computer-Aided Molecular Design|May 24, 2017
Assessing protein-ligand binding modes with computational tools: the case of PDE4BGülşah Çifci, Viktorya Aviyente, E Demet Akten, et al.Pageof 263