Search results for "Journal of Computer-Aided Molecular Design"

Hits ?▲	Authors	Title	Venue	Year	Link
1	Ye Hu, Gerald M. Maggiora, Jürgen Bajorath	Activity cliffs in PubChem confirmatory bioassays taking inactive compounds into account.	Journal of Computer-Aided Molecular Design	2013	DBLP DOI BibTeX RDF
1	Pavel V. Klimovich, David L. Mobley	Erratum to: Predicting hydration free energies using all-atom molecular dynamics simulations and multiple starting conformations.	Journal of Computer-Aided Molecular Design	2013	DBLP DOI BibTeX RDF
1	Marcus Malo, Ronnie Persson, Peder Svensson, Kristina Luthman, Lars Brive	Development of 7TM receptor-ligand complex models using ligand-biased, semi-empirical helix-bundle repacking in torsion space: application to the agonist interaction of the human dopamine D2 receptor.	Journal of Computer-Aided Molecular Design	2013	DBLP DOI BibTeX RDF
1	Ishrat Jabeen, Penpun Wetwitayaklung, Peter Chiba, Manuel Pastor, Gerhard F. Ecker	2D- and 3D-QSAR studies of a series of benzopyranes and benzopyrano[3, 4b][1, 4]-oxazines as inhibitors of the multidrug transporter P-glycoprotein.	Journal of Computer-Aided Molecular Design	2013	DBLP DOI BibTeX RDF
1	Richard Cox, Darren V. S. Green, Christopher N. Luscombe, Noj Malcolm, Stephen D. Pickett	QSAR workbench: automating QSAR modeling to drive compound design.	Journal of Computer-Aided Molecular Design	2013	DBLP DOI BibTeX RDF
1	Kamil Malác, Ivan Barvík	Substrate recognition by norovirus polymerase: microsecond molecular dynamics study.	Journal of Computer-Aided Molecular Design	2013	DBLP DOI BibTeX RDF
1	Nadine Schneider, Gudrun Lange, Sally A. Hindle, Robert Klein, Matthias Rarey	A consistent description of HYdrogen bond and DEhydration energies in protein-ligand complexes: methods behind the HYDE scoring function.	Journal of Computer-Aided Molecular Design	2013	DBLP DOI BibTeX RDF
1	Tzu-Hao Chang, Li-Ching Wu, Tzong-Yi Lee, Shu-Pin Chen, Hsien-Da Huang, Jorng-Tzong Horng	EuLoc: a web-server for accurately predict protein subcellular localization in eukaryotes by incorporating various features of sequence segments into the general form of Chou's PseAAC.	Journal of Computer-Aided Molecular Design	2013	DBLP DOI BibTeX RDF
1	Hao Wang, Richard B. Sessions, Stephen S. Prime, Deborah K. Shoemark, Shelley J. Allen, Wei Hong, Sathya Narayanan, Ian C. Paterson	Identification of novel small molecule TGF-β antagonists using structure-based drug design.	Journal of Computer-Aided Molecular Design	2013	DBLP DOI BibTeX RDF
1	Peng Zhou, Congcong Wang, Feifei Tian, Yanrong Ren, Chao Yang, Jian Huang	Biomacromolecular quantitative structure-activity relationship (BioQSAR): a proof-of-concept study on the modeling, prediction and interpretation of protein-protein binding affinity.	Journal of Computer-Aided Molecular Design	2013	DBLP DOI BibTeX RDF
1	David Zanuy, Francisco J. Sayago, Guillem Revilla-López, Gema Ballano, Lilach Agemy, Venkata Ramana Kotamraju, Ana I. Jiménez, Carlos Cativiela, Ruth Nussinov, April M. Sawvel, Galen Stucky, Erkki Ruoslahti, Carlos Alemán	Engineering strategy to improve peptide analogs: from structure-based computational design to tumor homing.	Journal of Computer-Aided Molecular Design	2013	DBLP DOI BibTeX RDF
1	Garland R. Marshall	Limiting assumptions in molecular modeling: electrostatics.	Journal of Computer-Aided Molecular Design	2013	DBLP DOI BibTeX RDF
1	Kongkai Zhu, Junyan Lu, Zhongjie Liang, Xiangqian Kong, Fei Ye, Lu Jin, Heji Geng, Yong Chen, Mingyue Zheng, Hualiang Jiang, Jun-Qian Li, Cheng Luo	A quantum mechanics/molecular mechanics study on the hydrolysis mechanism of New Delhi metallo-β-lactamase-1.	Journal of Computer-Aided Molecular Design	2013	DBLP DOI BibTeX RDF
1	Reem Al Olaby, Hassan M. Azzazy, Rodney Harris, Brett Chromy, Jost Vielmetter, Rod Balhorn	Identification of ligands that target the HCV-E2 binding site on CD81.	Journal of Computer-Aided Molecular Design	2013	DBLP DOI BibTeX RDF
1	Bernardo Palacios-Bejarano, Gonzalo Cerruela García, Irene Luque Ruiz, Miguel Ángel Gómez-Nieto	QSAR model based on weighted MCS trees approach for the representation of molecule data sets.	Journal of Computer-Aided Molecular Design	2013	DBLP DOI BibTeX RDF
1	Biprashekhar Chakraborty, Raisa Mukherjee, Jayati Sengupta	Structural insights into the mechanism of translational inhibition by the fungicide sordarin.	Journal of Computer-Aided Molecular Design	2013	DBLP DOI BibTeX RDF
1	Michael M. H. Graf, Urban Bren, Dietmar Haltrich, Chris Oostenbrink	Molecular dynamics simulations give insight into d-glucose dioxidation at C2 and C3 by Agaricus meleagris pyranose dehydrogenase.	Journal of Computer-Aided Molecular Design	2013	DBLP DOI BibTeX RDF
1	Zoya Titarenko, Natalya Vasilevich, Vladimir Zernov, Michael Kirpichenok, Dmitry Genis	Oxygen-containing fragments in natural products.	Journal of Computer-Aided Molecular Design	2013	DBLP DOI BibTeX RDF
1	Ma José Jerez, Miguel Jerez, Coral González-García, Sara Ballester, Ana Castro	Combined use of pharmacophoric models together with drug metabolism and genotoxicity "in silico" studies in the hit finding process.	Journal of Computer-Aided Molecular Design	2013	DBLP DOI BibTeX RDF
1	Rameshwar Prajapati, Udghosh Singh, Abhijeet Patil, Kailas S. Khomane, Pravin Bagul, Arvind K. Bansal, Abhay T. Sangamwar	In silico model for P-glycoprotein substrate prediction: insights from molecular dynamics and in vitro studies.	Journal of Computer-Aided Molecular Design	2013	DBLP DOI BibTeX RDF
1	G. Madhavi Sastry, Matvey Adzhigirey, Tyler Day, Ramakrishna Annabhimoju, Woody Sherman	Protein and ligand preparation: parameters, protocols, and influence on virtual screening enrichments.	Journal of Computer-Aided Molecular Design	2013	DBLP DOI BibTeX RDF
1	David J. Wood, Lars Carlsson, Martin Eklund, Ulf Norinder, Jonna C. Stålring	QSAR with experimental and predictive distributions: an information theoretic approach for assessing model quality.	Journal of Computer-Aided Molecular Design	2013	DBLP DOI BibTeX RDF
1	Meekyum Olivia Kim, Sara E. Nichols, Yi Wang, James Andrew McCammon	Effects of histidine protonation and rotameric states on virtual screening of M. tuberculosis RmlC.	Journal of Computer-Aided Molecular Design	2013	DBLP DOI BibTeX RDF
1	Dmitry Lupyan, Yuriy A. Abramov, Woody Sherman	Erratum to: Close intramolecular sulfur-oxygen contacts: modified force field parameters for improved conformation generation.	Journal of Computer-Aided Molecular Design	2013	DBLP DOI BibTeX RDF
1	Adam Jarmula, Wojciech Rode	Computational study of the effects of protein tyrosine nitrations on the catalytic activity of human thymidylate synthase.	Journal of Computer-Aided Molecular Design	2013	DBLP DOI BibTeX RDF
1	Nabanita Saikia, Sanchaita Rajkhowa, Ramesh C. Deka	Density functional and molecular docking studies towards investigating the role of single-wall carbon nanotubes as nanocarrier for loading and delivery of pyrazinamide antitubercular drug onto pncA protein.	Journal of Computer-Aided Molecular Design	2013	DBLP DOI BibTeX RDF
1	Peter W. Kenny, Carlos A. Montanari	Inflation of correlation in the pursuit of drug-likeness.	Journal of Computer-Aided Molecular Design	2013	DBLP DOI BibTeX RDF
1	Tony Ngo, Timothy J. Nicholas, Junli Chen, Angela M. Finch, Renate Griffith	5-HT1A receptor pharmacophores to screen for off-target activity of α1-adrenoceptor antagonists.	Journal of Computer-Aided Molecular Design	2013	DBLP DOI BibTeX RDF
1	Russell Spitzer, Ajay N. Jain	Surflex-Dock: Docking benchmarks and real-world application.	Journal of Computer-Aided Molecular Design	2012	DBLP DOI BibTeX RDF
1	Yovani Marrero-Ponce, Oscar Martínez Santiago, Yoan Martínez López, Stephen J. Barigye, Francisco Torrens	Derivatives in discrete mathematics: a novel graph-theoretical invariant for generating new 2/3D molecular descriptors. I. Theory and QSPR application.	Journal of Computer-Aided Molecular Design	2012	DBLP DOI BibTeX RDF
1	Angusamy Annapoorani, Venugopal Umamageswaran, Radhakrishnan Parameswari, Shunmugiah Karutha Pandian, Arumugam Veera Ravi	Computational discovery of putative quorum sensing inhibitors against LasR and RhlR receptor proteins of Pseudomonas aeruginosa.	Journal of Computer-Aided Molecular Design	2012	DBLP DOI BibTeX RDF
1	Hari S. Muddana, Michael K. Gilson	Prediction of SAMPL3 host-guest binding affinities: evaluating the accuracy of generalized force-fields.	Journal of Computer-Aided Molecular Design	2012	DBLP DOI BibTeX RDF
1	Hwangseo Park, Seunghee Hong, Sungwoo Hong	Identification of common inhibitors of wild-type and T315I mutant of BCR-ABL through the parallel structure-based virtual screening.	Journal of Computer-Aided Molecular Design	2012	DBLP DOI BibTeX RDF
1	Darren V. S. Green, Andrew R. Leach, Martha S. Head	Computer-aided molecular design under the SWOTlight.	Journal of Computer-Aided Molecular Design	2012	DBLP DOI BibTeX RDF
1	Charles W. Kehoe, Christopher J. Fennell, Ken A. Dill	Testing the semi-explicit assembly solvation model in the SAMPL3 community blind test.	Journal of Computer-Aided Molecular Design	2012	DBLP DOI BibTeX RDF
1	David L. Mobley	Let's get honest about sampling.	Journal of Computer-Aided Molecular Design	2012	DBLP DOI BibTeX RDF
1	Ashutosh Kumar, Kam Y. J. Zhang	Computational fragment-based screening using RosettaLigand: the SAMPL3 challenge.	Journal of Computer-Aided Molecular Design	2012	DBLP DOI BibTeX RDF
1	Joseph R. André, Marie-Jeanne Clément, Elisabeth Adjadj, Flavio Toma, Patrick A. Curmi, Philippe Manivet	The state of the guanosine nucleotide allosterically affects the interfaces of tubulin in protofilament.	Journal of Computer-Aided Molecular Design	2012	DBLP DOI BibTeX RDF
1	Frank K. Brown	Democratization of computational chemistry and Chem(o)informatics.	Journal of Computer-Aided Molecular Design	2012	DBLP DOI BibTeX RDF
1	Gerhard König, Bernard R. Brooks	Predicting binding affinities of host-guest systems in the SAMPL3 blind challenge: the performance of relative free energy calculations.	Journal of Computer-Aided Molecular Design	2012	DBLP DOI BibTeX RDF
1	Richard D. Cramer	The inevitable QSAR renaissance.	Journal of Computer-Aided Molecular Design	2012	DBLP DOI BibTeX RDF
1	Robert D. Clark, Marvin Waldman	Lions and tigers and bears, oh my! Three barriers to progress in computer-aided molecular design.	Journal of Computer-Aided Molecular Design	2012	DBLP DOI BibTeX RDF
1	Xavier Barril, F. Javier Luque	Molecular simulation methods in drug discovery: a prospective outlook.	Journal of Computer-Aided Molecular Design	2012	DBLP DOI BibTeX RDF
1	Francesco Sirci, Laura Goracci, David Rodríguez, Jacqueline van Muijlwijk-Koezen, Hugo Gutiérrez-de-Terán, Raimund Mannhold	Ligand-, structure- and pharmacophore-based molecular fingerprints: a case study on adenosine A1, A2A, A2B, and A3 receptor antagonists.	Journal of Computer-Aided Molecular Design	2012	DBLP DOI BibTeX RDF
1	Anders Poulsen, Anthony William, Stéphanie Blanchard, Angeline Lee, Harish Nagaraj, Haishan Wang, Eeling Teo, Evelyn Tan, Kee Chuan Goh, Brian Dymock	Structure-based design of oxygen-linked macrocyclic kinase inhibitors: discovery of SB1518 and SB1578, potent inhibitors of Janus kinase 2 (JAK2) and Fms-like tyrosine kinase-3 (FLT3).	Journal of Computer-Aided Molecular Design	2012	DBLP DOI BibTeX RDF
1	H.-H. Wu, C.-C. Chen, C.-M. Chen	Replica exchange Monte-Carlo simulations of helix bundle membrane proteins: rotational parameters of helices.	Journal of Computer-Aided Molecular Design	2012	DBLP DOI BibTeX RDF
1	Mats Linder, Adam Johannes Johansson, Tjelvar S. G. Olsson, John W. Liebeschuetz, Tore Brinck	Computational design of a Diels-Alderase from a thermophilic esterase: the importance of dynamics.	Journal of Computer-Aided Molecular Design	2012	DBLP DOI BibTeX RDF
1	Eric Martin, Peter Ertl, Peter Hunt, José S. Duca, Richard Lewis	Gazing into the crystal ball; the future of computer-aided drug design.	Journal of Computer-Aided Molecular Design	2012	DBLP DOI BibTeX RDF
1	Gisbert Schneider	Designing the molecular future.	Journal of Computer-Aided Molecular Design	2012	DBLP DOI BibTeX RDF
1	Jin-Qiang Hou, Shuo-Bin Chen, Jia-Heng Tan, Hai-Bin Luo, Ding Li, Lian-Quan Gu, Zhi-Shu Huang	New insights from molecular dynamic simulation studies of the multiple binding modes of a ligand with G-quadruplex DNA.	Journal of Computer-Aided Molecular Design	2012	DBLP DOI BibTeX RDF
1	Matthias Rarey	Some thoughts on the "A" in computer-aided molecular design.	Journal of Computer-Aided Molecular Design	2012	DBLP DOI BibTeX RDF
1	Sanjay K. Upadhyay, Yellamraju U. Sasidhar	Molecular simulation and docking studies of Gal1p and Gal3p proteins in the presence and absence of ligands ATP and galactose: implication for transcriptional activation of GAL genes.	Journal of Computer-Aided Molecular Design	2012	DBLP DOI BibTeX RDF
1	Igor V. Tetko	The perspectives of computational chemistry modeling.	Journal of Computer-Aided Molecular Design	2012	DBLP DOI BibTeX RDF
1	Lingling Geng, Jian Gao, Wei Cui, Yancheng Tang, Mingjuan Ji, Bozhen Chen	Computational insights into the selectivity mechanism of APP-IP over matrix metalloproteinases.	Journal of Computer-Aided Molecular Design	2012	DBLP DOI BibTeX RDF
1	Peter W. Kenny	Computation, experiment and molecular design.	Journal of Computer-Aided Molecular Design	2012	DBLP DOI BibTeX RDF
1	Matthew Segall	Can we really do computer-aided drug design?	Journal of Computer-Aided Molecular Design	2012	DBLP DOI BibTeX RDF
1	Michael A. Johnston, Damien Farrell, Jens Erik Nielsen	A collaborative environment for developing and validating predictive tools for protein biophysical characteristics.	Journal of Computer-Aided Molecular Design	2012	DBLP DOI BibTeX RDF
1	Agata Martyniak, Jaroslaw J. Panek, Aneta Jezierska-Mazzarello, Aleksander Filarowski	Triple hydrogen bonding in a circular arrangement: ab initio, DFT and first-principles MD studies of tris-hydroxyaryl enamines.	Journal of Computer-Aided Molecular Design	2012	DBLP DOI BibTeX RDF
1	Amit Kumar Chaubey, Kshatresh Dutta Dubey, Rajendra Prasad Ojha	Stability and free energy calculation of LNA modified quadruplex: a molecular dynamics study.	Journal of Computer-Aided Molecular Design	2012	DBLP DOI BibTeX RDF
1	Ruben Abagyan	Computational chemistry in 25 years.	Journal of Computer-Aided Molecular Design	2012	DBLP DOI BibTeX RDF
1	Georgiana Surpateanu, Bogdan I. Iorga	Evaluation of docking performance in a blinded virtual screening of fragment-like trypsin inhibitors.	Journal of Computer-Aided Molecular Design	2012	DBLP DOI BibTeX RDF
1	Pradeep K. Naik, Manu Lopus, Ritu Aneja, Surya N. Vangapandu, Harish C. Joshi	In silico inspired design and synthesis of a novel tubulin-binding anti-cancer drug: folate conjugated noscapine (Targetin).	Journal of Computer-Aided Molecular Design	2012	DBLP DOI BibTeX RDF
1	Ammar Abdo, Ségolène Caboche, Valérie Leclère, Philippe Jacques, Maude Pupin	A new fingerprint to predict nonribosomal peptides activity.	Journal of Computer-Aided Molecular Design	2012	DBLP DOI BibTeX RDF
1	Torsten Dunkern, Arati Prabhu, Prashant S. Kharkar, Heike Goebel, Edith Rolser, Waltraud Burckhard-Boer, Premkumar Arumugam, Mahindra T. Makhija	Virtual and experimental high-throughput screening (HTS) in search of novel inosine 5′-monophosphate dehydrogenase II (IMPDH II) inhibitors.	Journal of Computer-Aided Molecular Design	2012	DBLP DOI BibTeX RDF
1	Jeyasigamani F. A. Selvin, Thanu R. K. Priyadarzini, Kasinadar Veluraja	Sialyldisaccharide conformations: a molecular dynamics perspective.	Journal of Computer-Aided Molecular Design	2012	DBLP DOI BibTeX RDF
1	Federico Gago	Reflections on the past 25 years.	Journal of Computer-Aided Molecular Design	2012	DBLP DOI BibTeX RDF
1	Nobuko Hamaguchi, Laszlo Fusti-Molnar, Stanislaw Wlodek	Force-field and quantum-mechanical binding study of selected SAMPL3 host-guest complexes.	Journal of Computer-Aided Molecular Design	2012	DBLP DOI BibTeX RDF
1	Sameer Kawatkar, Demetri Moustakas, Matthew Miller, Diane Joseph-McCarthy	Virtual fragment screening: exploration of MM-PBSA re-scoring.	Journal of Computer-Aided Molecular Design	2012	DBLP DOI BibTeX RDF
1	Grigorios Skolidis, Katja Hansen, Guido Sanguinetti, Matthias Rupp	Multi-task learning for pKa prediction.	Journal of Computer-Aided Molecular Design	2012	DBLP DOI BibTeX RDF
1	Traian Sulea, Enrico O. Purisima	Predicting hydration free energies of polychlorinated aromatic compounds from the SAMPL-3 data set with FiSH and LIE models.	Journal of Computer-Aided Molecular Design	2012	DBLP DOI BibTeX RDF
1	John L. Kulp III, Seth N. Blumenthal, Qiang Wang, Richard L. Bryan, Frank Guarnieri	A fragment-based approach to the SAMPL3 Challenge.	Journal of Computer-Aided Molecular Design	2012	DBLP DOI BibTeX RDF
1	Wee Kiang Yeo, Mei Lin Go, Shahul Nilar	Extraction and validation of substructure profiles for enriching compound libraries.	Journal of Computer-Aided Molecular Design	2012	DBLP DOI BibTeX RDF
1	Parimal Kar, Volker Knecht	Energetic basis for drug resistance of HIV-1 protease mutants against amprenavir.	Journal of Computer-Aided Molecular Design	2012	DBLP DOI BibTeX RDF
1	Márton Vass, Ákos Tarcsay, György M. Keserü	Multiple ligand docking by Glide: implications for virtual second-site screening.	Journal of Computer-Aided Molecular Design	2012	DBLP DOI BibTeX RDF
1	Razieh Sabet, Afshin Fassihi, Bahram Hemmateenejad, Lotfollah Saghaeie, Ramin Miri, Maryam Gholami	Computer-aided design of novel antibacterial 3-hydroxypyridine-4-ones: application of QSAR methods based on the MOLMAP approach.	Journal of Computer-Aided Molecular Design	2012	DBLP DOI BibTeX RDF
1	Ana Negri, Jihong Li, Sarasija Naini, Barry S. Coller, Marta Filizola	Structure-based virtual screening of small-molecule antagonists of platelet integrin αIIbβ3 that do not prime the receptor to bind ligand.	Journal of Computer-Aided Molecular Design	2012	DBLP DOI BibTeX RDF
1	Matthew P. Repasky, Robert B. Murphy, Jay L. Banks, Jeremy R. Greenwood, Ivan Tubert-Brohman, Sathesh Bhat, Richard A. Friesner	Docking performance of the glide program as evaluated on the Astex and DUD datasets: a complete set of glide SP results and selected results for a new scoring function integrating WaterMap and glide.	Journal of Computer-Aided Molecular Design	2012	DBLP DOI BibTeX RDF
1	Emilio Gallicchio, Ronald M. Levy	Prediction of SAMPL3 host-guest affinities with the binding energy distribution analysis method (BEDAM).	Journal of Computer-Aided Molecular Design	2012	DBLP DOI BibTeX RDF
1	Peter Willett	The Journal of Computer-Aided Molecular Design: a bibliometric note.	Journal of Computer-Aided Molecular Design	2012	DBLP DOI BibTeX RDF
1	Gijs Schaftenaar, Jacob de Vlieg	Quantum mechanical polar surface area.	Journal of Computer-Aided Molecular Design	2012	DBLP DOI BibTeX RDF
1	Wendy A. Warr	Silver threads.	Journal of Computer-Aided Molecular Design	2012	DBLP DOI BibTeX RDF
1	Jürgen Bajorath	Computational chemistry in pharmaceutical research: at the crossroads.	Journal of Computer-Aided Molecular Design	2012	DBLP DOI BibTeX RDF
1	Yvonne C. Martin, Steven W. Muchmore	Frozen out: molecular modeling in the age of cryocrystallography.	Journal of Computer-Aided Molecular Design	2012	DBLP DOI BibTeX RDF
1	Eunkyoung Jung, Nam-Kyung Lee, Sang-Kee Kang, Seung-Hoon Choi, Daejin Kim, Kisoo Park, Kihang Choi, Yun-Jaie Choi, Dong Hyun Jung	Identification of tissue-specific targeting peptide.	Journal of Computer-Aided Molecular Design	2012	DBLP DOI BibTeX RDF
1	Tudor I. Oprea, Olivier Taboureau, Cristian Bologa	Of possible cheminformatics futures.	Journal of Computer-Aided Molecular Design	2012	DBLP DOI BibTeX RDF
1	Liang-Tsung Huang, M. Michael Gromiha	Real value prediction of protein folding rate change upon point mutation.	Journal of Computer-Aided Molecular Design	2012	DBLP DOI BibTeX RDF
1	Jeff Blaney	A very short history of structure-based design: how did we get here and where do we need to go?	Journal of Computer-Aided Molecular Design	2012	DBLP DOI BibTeX RDF
1	Oliver Korb, Tim ten Brink, Fredrick Robin Devadoss Victor Paul Raj, Matthias Keil, Thomas E. Exner	Are predefined decoy sets of ligand poses able to quantify scoring function accuracy?	Journal of Computer-Aided Molecular Design	2012	DBLP DOI BibTeX RDF
1	Kuan-Wei Wu, Po-Chin Chen, Jun Wang, Ying-Chieh Sun	Computation of relative binding free energy for an inhibitor and its analogs binding with Erk kinase using thermodynamic integration MD simulation.	Journal of Computer-Aided Molecular Design	2012	DBLP DOI BibTeX RDF
1	Matthew T. Geballe, J. Peter Guthrie	The SAMPL3 blind prediction challenge: transfer energy overview.	Journal of Computer-Aided Molecular Design	2012	DBLP DOI BibTeX RDF
1	Giovanni Grazioso, Laura Legnani, Lucio Toma, Roberta Ettari, Nicola Micale, Carlo De Micheli	Mechanism of falcipain-2 inhibition by α, β-unsaturated benzo[1, 4]diazepin-2-one methyl ester.	Journal of Computer-Aided Molecular Design	2012	DBLP DOI BibTeX RDF
1	Garland R. Marshall	Limiting assumptions in structure-based design: binding entropy.	Journal of Computer-Aided Molecular Design	2012	DBLP DOI BibTeX RDF
1	Jacopo Sgrignani, Alessandra Magistrato, Matteo Dal Peraro, Alejandro J. Vila, Paolo Carloni, Roberta Pierattelli	On the active site of mononuclear B1 metallo β-lactamases: a computational study.	Journal of Computer-Aided Molecular Design	2012	DBLP DOI BibTeX RDF
1	Nadine Schneider, Sally A. Hindle, Gudrun Lange, Robert Klein, Jürgen Albrecht, Hans Briem, Kristin Beyer, Holger Claußen, Marcus Gastreich, Christian Lemmen, Matthias Rarey	Substantial improvements in large-scale redocking and screening using the novel HYDE scoring function.	Journal of Computer-Aided Molecular Design	2012	DBLP DOI BibTeX RDF
1	Oliver Beckstein, Bogdan I. Iorga	Prediction of hydration free energies for aliphatic and aromatic chloro derivatives using molecular dynamics simulations with the OPLS-AA force field.	Journal of Computer-Aided Molecular Design	2012	DBLP DOI BibTeX RDF
1	John W. Liebeschuetz, Jason C. Cole, Oliver Korb	Pose prediction and virtual screening performance of GOLD scoring functions in a standardized test.	Journal of Computer-Aided Molecular Design	2012	DBLP DOI BibTeX RDF
1	Rainer Wilcken, Markus O. Zimmermann, Andreas Lange, Stefan Zahn, Frank M. Boeckler	Using halogen bonds to address the protein backbone: a systematic evaluation.	Journal of Computer-Aided Molecular Design	2012	DBLP DOI BibTeX RDF
1	Nicolas Galland, Soleymane Kone, Jean-Yves Le Questel	Mapping of the interaction sites of galanthamine: a quantitative analysis through pairwise potentials and quantum chemistry.	Journal of Computer-Aided Molecular Design	2012	DBLP DOI BibTeX RDF
1	Anthony Nicholls	Call for Papers: GRC, CADD, and statistics, and all that.	Journal of Computer-Aided Molecular Design	2012	DBLP DOI BibTeX RDF
1	Aizi Nor Mazila Ramli, Nor Muhammad Mahadi, Mohd Shahir Shamsir, Amir Rabu, Kwee Hong Joyce-Tan, Abdul Munir Abdul Murad, Rosli Md. Illias	Structural prediction of a novel chitinase from the psychrophilic Glaciozyma antarctica PI12 and an analysis of its structural properties and function.	Journal of Computer-Aided Molecular Design	2012	DBLP DOI BibTeX RDF

Publications at "Journal of Computer-Aided Molecular Design"( http://dblp.L3S.de/Venues/Journal_of_Computer-Aided_Molecular_Design )