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Journal of Computer-Aided Molecular Design|March 24, 2021
Binding thermodynamics and interaction patterns of human purine nucleoside phosphorylase-inhibitor complexes from extensive free energy calculationsZhe Huai, Huaiyu Yang, Zhaoxi SunJournal of Computer-Aided Molecular Design|April 1, 1987
Strategic approaches to drug design. I. An integrated software framework for molecular modellingJ G Vinter, A Davis, M R SaundersJournal of Computer-Aided Molecular Design|October 25, 2022
Improved prediction and characterization of blood-brain barrier penetrating peptides using estimated propensity scores of dipeptidesPhasit Charoenkwan, Pramote Chumnanpuen, Nalini Schaduangrat, et al.Journal of Computer-Aided Molecular Design|August 25, 2022
Prot2Prot: a deep learning model for rapid, photorealistic macromolecular visualizationJacob D DurrantJournal of Computer-Aided Molecular Design|April 28, 2011
Molecular dynamics simulations of pro-apoptotic BH3 peptide helices in aqueous medium: relationship between helix stability and their binding affinities to the anti-apoptotic protein Bcl-X(L)Dilraj Lama, Ramasubbu SankararamakrishnanJournal of Computer-Aided Molecular Design|September 1, 1990
Receptor model for the molecular basis of tissue selectivity of 1, 4-dihydropyridine calcium channel drugsD A Langs, P D Strong, D J TriggleJournal of Computer-Aided Molecular Design|June 11, 2011
Homology modeling, docking and structure-based pharmacophore of inhibitors of DNA methyltransferaseJakyung Yoo, José L Medina-FrancoJournal of Computer-Aided Molecular Design|June 11, 2011
Biosensor-based small molecule fragment screening with biolayer interferometryCharles A Wartchow, Frank Podlaski, Shirley Li, et al.Journal of Computer-Aided Molecular Design|June 24, 2011
The reductionist paradox: are the laws of chemistry and physics sufficient for the discovery of new drugs?Gerald M MaggioraJournal of Computer-Aided Molecular Design|May 28, 2011
Visualisation of the chemical space of fragments, lead-like and drug-like molecules in PubChemRuud van Deursen, Lorenz C Blum, Jean-Louis ReymondPageof 265