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

URL (DBLP): http://dblp.uni-trier.de/db/journals/jcamd

Publication years (Num. hits)
1987 (24) 1988 (30) 1989 (33) 1990 (23) 1991 (40) 1992 (41) 1993 (40) 1994 (51) 1995 (45) 1996 (52) 1997 (51) 1998 (47) 1999 (44) 2000 (55) 2001 (76) 2002 (68) 2003 (63) 2004 (60) 2005 (63) 2006 (57) 2007 (56) 2008 (84) 2009 (78) 2010 (86) 2011 (97) 2012 (130) 2013 (77) 2014 (98) 2015 (88) 2016 (92) 2017 (89) 2018 (100) 2019 (27)
Publication types (Num. hits)
article(2065)
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Found 2065 publication records. Showing 2065 according to the selection in the facets
Hits ? Authors Title Venue Year Link Author keywords
1Jocelyn Sunseri, Jonathan E. King, Paul G. Francoeur, David Ryan Koes Convolutional neural network scoring and minimization in the D3R 2017 community challenge. Search on Bibsonomy Journal of Computer-Aided Molecular Design The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Lucia Fusani, Álvaro Cortés Cabrera Active learning strategies with COMBINE analysis: new tricks for an old dog. Search on Bibsonomy Journal of Computer-Aided Molecular Design The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Eva Nittinger, Paul Gibbons, Charles Eigenbrot, Doug R. Davies, Brigitte Maurer, Christine L. Yu, James R. Kiefer, Andreas Kuglstatter, Jeremy Murray, Daniel F. Ortwine, Yong Tang, Vickie Tsui Water molecules in protein-ligand interfaces. Evaluation of software tools and SAR comparison. Search on Bibsonomy Journal of Computer-Aided Molecular Design The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Xianjin Xu, Zhiwei Ma, Rui Duan, Xiaoqin Zou Predicting protein-ligand binding modes for CELPP and GC3: workflows and insight. Search on Bibsonomy Journal of Computer-Aided Molecular Design The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1P. Chellapandi, R. Prathiviraj, A. Prisilla Deciphering structure, function and mechanism of Plasmodium IspD homologs from their evolutionary imprints. Search on Bibsonomy Journal of Computer-Aided Molecular Design The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Jia Xin Soong, Soo Khim Chan, Theam Soon Lim, Yee-Siew Choong Optimisation of human VH domain antibodies specific to Mycobacterium tuberculosis heat shock protein (HSP16.3). Search on Bibsonomy Journal of Computer-Aided Molecular Design The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Kostas A. Triantaphyllopoulos, Fotis A. Baltoumas, Stavros J. Hamodrakas Structural characterization and molecular dynamics simulations of the caprine and bovine solute carrier family 11 A1 (SLC11A1). Search on Bibsonomy Journal of Computer-Aided Molecular Design The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Kai Liu, Hironori Kokubo Uncovering abnormal changes in logP after fluorination using molecular dynamics simulations. Search on Bibsonomy Journal of Computer-Aided Molecular Design The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Arnold T. Hagler Force field development phase II: Relaxation of physics-based criteria... or inclusion of more rigorous physics into the representation of molecular energetics. Search on Bibsonomy Journal of Computer-Aided Molecular Design The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Haixia Ge, Yuemin Bian, Xibing He, Xiang-Qun Xie, Junmei Wang Significantly different effects of tetrahydroberberrubine enantiomers on dopamine D1/D2 receptors revealed by experimental study and integrated in silico simulation. Search on Bibsonomy Journal of Computer-Aided Molecular Design The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Mikhail Ignatov, Cong Liu, Andrey Alekseenko, Zhuyezi Sun, Dzmitry Padhorny, Sergei Kotelnikov, Andrey M. Kazennov, Ivan Grebenkin, Yaroslav Kholodov, Istvan Kolosvari, Alberto Perez, Ken A. Dill, Dima Kozakov Monte Carlo on the manifold and MD refinement for binding pose prediction of protein-ligand complexes: 2017 D3R Grand Challenge. Search on Bibsonomy Journal of Computer-Aided Molecular Design The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Xin Hu, Ya-Qin Zhang, Olivia W. Lee, Li Liu, Manshu Tang, Kent Lai, Matthew B. Boxer, Matthew D. Hall, Min Shen Discovery of novel inhibitors of human galactokinase by virtual screening. Search on Bibsonomy Journal of Computer-Aided Molecular Design The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Pnina Dauber-Osguthorpe, Arnold T. Hagler Biomolecular force fields: where have we been, where are we now, where do we need to go and how do we get there? Search on Bibsonomy Journal of Computer-Aided Molecular Design The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Duc Duy Nguyen, Zixuan Cang, Kedi Wu, Menglun Wang, Yin Cao, Guo-Wei Wei Mathematical deep learning for pose and binding affinity prediction and ranking in D3R Grand Challenges. Search on Bibsonomy Journal of Computer-Aided Molecular Design The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Francesca Spyrakis, Pierangelo Bellio, Antonio Quotadamo, Pasquale Linciano, Paolo Benedetti, Giulia D'Arrigo, Massimo Baroni, Laura Cendron, Giuseppe Celenza, Donatella Tondi First virtual screening and experimental validation of inhibitors targeting GES-5 carbapenemase. Search on Bibsonomy Journal of Computer-Aided Molecular Design The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Zied Gaieb, Conor D. Parks, Michael Chiu, Huanwang Yang, Chenghua Shao, W. Patrick Walters, Millard H. Lambert, Neysa Nevins, Scott D. Bembenek, Michael K. Ameriks, Tara Mirzadegan, Stephen K. Burley, Rommie E. Amaro, Michael K. Gilson D3R Grand Challenge 3: blind prediction of protein-ligand poses and affinity rankings. Search on Bibsonomy Journal of Computer-Aided Molecular Design The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Ashutosh Kumar 0001, Kam Y. J. Zhang Shape similarity guided pose prediction: lessons from D3R Grand Challenge 3. Search on Bibsonomy Journal of Computer-Aided Molecular Design The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Vagolu Siva Krishna, Shan Zheng, Estharla Madhu Rekha, Luke W. Guddat, Dharmarajan Sriram Discovery and evaluation of novel Mycobacterium tuberculosis ketol-acid reductoisomerase inhibitors as therapeutic drug leads. Search on Bibsonomy Journal of Computer-Aided Molecular Design The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Han Chen, Yan Wang, Zheng Gao, Wen Yang, Jian Gao 0004 Assessing the performance of three resveratrol in binding with SIRT1 by molecular dynamics simulation and MM/GBSA methods: the weakest binding of resveratrol 3 to SIRT1 triggers a possibility of dissociation from its binding site. Search on Bibsonomy Journal of Computer-Aided Molecular Design The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Terry Richard Stouch The backbone of our chemical computations. Search on Bibsonomy Journal of Computer-Aided Molecular Design The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Xibing He, Viet H. Man, Beihong Ji, Xiang-Qun Xie, Junmei Wang Calculate protein-ligand binding affinities with the extended linear interaction energy method: application on the Cathepsin S set in the D3R Grand Challenge 3. Search on Bibsonomy Journal of Computer-Aided Molecular Design The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Arkadii I. Lin, Dragos Horvath, Gilles Marcou, Bernd Beck, Alexandre Varnek Multi-task generative topographic mapping in virtual screening. Search on Bibsonomy Journal of Computer-Aided Molecular Design The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Polo Chun-Hung Lam, Ruben Abagyan, Maxim Totrov Hybrid receptor structure/ligand-based docking and activity prediction in ICM: development and evaluation in D3R Grand Challenge 3. Search on Bibsonomy Journal of Computer-Aided Molecular Design The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Bing Xie, David D. L. Minh Alchemical Grid Dock (AlGDock) calculations in the D3R Grand Challenge 3 - Binding free energies between flexible ligands and rigid receptors. Search on Bibsonomy Journal of Computer-Aided Molecular Design The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Pagadala Nataraj Sekhar AZT acts as an anti-influenza nucleotide triphosphate targeting the catalytic site of A/PR/8/34/H1N1 RNA dependent RNA polymerase. Search on Bibsonomy Journal of Computer-Aided Molecular Design The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Ludovic Chaput, Edithe Selwa, Eddy Elisée, Bogdan I. Iorga Blinded evaluation of cathepsin S inhibitors from the D3RGC3 dataset using molecular docking and free energy calculations. Search on Bibsonomy Journal of Computer-Aided Molecular Design The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Panagiotis I. Koukos, Li C. Xue, Alexandre M. J. J. Bonvin Protein-ligand pose and affinity prediction: Lessons from D3R Grand Challenge 3. Search on Bibsonomy Journal of Computer-Aided Molecular Design The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
1Shubhandra Tripathi, Gaurava Srivastava, Aastha Singh, A. P. Prakasham, Arvind S. Negi, Ashok Sharma Insight into microtubule destabilization mechanism of 3, 4, 5-trimethoxyphenyl indanone derivatives using molecular dynamics simulation and conformational modes analysis. Search on Bibsonomy Journal of Computer-Aided Molecular Design The full citation details ... 2018 DBLP  DOI  BibTeX  RDF
1Songling Ma, Jiwon Choi, Xuemei Jin, Hyun-Yi Kim, Jihye Yun, Weontae Lee, Kang-Yell Choi, Kyoung Tai No Discovery of a small-molecule inhibitor of Dvl-CXXC5 interaction by computational approaches. Search on Bibsonomy Journal of Computer-Aided Molecular Design The full citation details ... 2018 DBLP  DOI  BibTeX  RDF
1Ann E. Cleves, Ajay N. Jain Quantitative surface field analysis: learning causal models to predict ligand binding affinity and pose. Search on Bibsonomy Journal of Computer-Aided Molecular Design The full citation details ... 2018 DBLP  DOI  BibTeX  RDF
1Caitlin C. Bannan, David L. Mobley, A. Geoffrey Skillman SAMPL6 challenge results from a predictions based on a general Gaussian process model. Search on Bibsonomy Journal of Computer-Aided Molecular Design The full citation details ... 2018 DBLP  DOI  BibTeX  RDF
1Edithe Selwa, Eddy Elisée, Agustin Zavala, Bogdan I. Iorga Blinded evaluation of farnesoid X receptor (FXR) ligands binding using molecular docking and free energy calculations. Search on Bibsonomy Journal of Computer-Aided Molecular Design The full citation details ... 2018 DBLP  DOI  BibTeX  RDF
1Laurence Leherte, Axel Petit, Denis Jacquemin, Daniel P. Vercauteren, Adèle D. Laurent Investigating cyclic peptides inhibiting CD2-CD58 interactions through molecular dynamics and molecular docking methods. Search on Bibsonomy Journal of Computer-Aided Molecular Design The full citation details ... 2018 DBLP  DOI  BibTeX  RDF
1Ashutosh Kumar 0001, Kam Y. J. Zhang A cross docking pipeline for improving pose prediction and virtual screening performance. Search on Bibsonomy Journal of Computer-Aided Molecular Design The full citation details ... 2018 DBLP  DOI  BibTeX  RDF
1Zeynep Kurkcuoglu, Panagiotis I. Koukos, Nevia Citro, Mikael E. Trellet, João P. G. L. M. Rodrigues, Irina S. Moreira, Jorge Roel-Touris, Adrien S. J. Melquiond, Cunliang Geng, Jörg Schaarschmidt, Li C. Xue, Anna Vangone, Alexandre M. J. J. Bonvin Performance of HADDOCK and a simple contact-based protein-ligand binding affinity predictor in the D3R Grand Challenge 2. Search on Bibsonomy Journal of Computer-Aided Molecular Design The full citation details ... 2018 DBLP  DOI  BibTeX  RDF
1Phillip S. Hudson, Kyungreem Han, H. Lee Woodcock III, Bernard R. Brooks Force matching as a stepping stone to QM/MM CB[8] host/guest binding free energies: a SAMPL6 cautionary tale. Search on Bibsonomy Journal of Computer-Aided Molecular Design The full citation details ... 2018 DBLP  DOI  BibTeX  RDF
1Natalia Nikitina, Evgeny Ivashko, Andrei Tchernykh Congestion game scheduling for virtual drug screening optimization. Search on Bibsonomy Journal of Computer-Aided Molecular Design The full citation details ... 2018 DBLP  DOI  BibTeX  RDF
1Samarjeet Prasad, Jing Huang 0004, Qiao Zeng, Bernard R. Brooks An explicit-solvent hybrid QM and MM approach for predicting pKa of small molecules in SAMPL6 challenge. Search on Bibsonomy Journal of Computer-Aided Molecular Design The full citation details ... 2018 DBLP  DOI  BibTeX  RDF
1Polo Chun-Hung Lam, Ruben Abagyan, Maxim Totrov Ligand-biased ensemble receptor docking (LigBEnD): a hybrid ligand/receptor structure-based approach. Search on Bibsonomy Journal of Computer-Aided Molecular Design The full citation details ... 2018 DBLP  DOI  BibTeX  RDF
1Saveliy Belkin, Petras J. Kundrotas, Ilya A. Vakser Inhibition of protein interactions: co-crystalized protein-protein interfaces are nearly as good as holo proteins in rigid-body ligand docking. Search on Bibsonomy Journal of Computer-Aided Molecular Design The full citation details ... 2018 DBLP  DOI  BibTeX  RDF
1Maria Kadukova, Sergei Grudinin Docking of small molecules to farnesoid X receptors using AutoDock Vina with the Convex-PL potential: lessons learned from D3R Grand Challenge 2. Search on Bibsonomy Journal of Computer-Aided Molecular Design The full citation details ... 2018 DBLP  DOI  BibTeX  RDF
1Paulo Siani, Himanshu Khandelia, M. Orsi, L. G. Dias Parameterization of a coarse-grained model of cholesterol with point-dipole electrostatics. Search on Bibsonomy Journal of Computer-Aided Molecular Design The full citation details ... 2018 DBLP  DOI  BibTeX  RDF
1Ryo Kunimoto, Jürgen Bajorath Design of a tripartite network for the prediction of drug targets. Search on Bibsonomy Journal of Computer-Aided Molecular Design The full citation details ... 2018 DBLP  DOI  BibTeX  RDF
1Veronica Salmaso, Mattia Sturlese, Alberto Cuzzolin, Stefano Moro Combining self- and cross-docking as benchmark tools: the performance of DockBench in the D3R Grand Challenge 2. Search on Bibsonomy Journal of Computer-Aided Molecular Design The full citation details ... 2018 DBLP  DOI  BibTeX  RDF
1Noriyuki Yamaotsu, Shuichi Hirono In silico fragment-mapping method: a new tool for fragment-based/structure-based drug discovery. Search on Bibsonomy Journal of Computer-Aided Molecular Design The full citation details ... 2018 DBLP  DOI  BibTeX  RDF
1Manon Réau, Florent Langenfeld, Jean-François Zagury, Matthieu Montes Predicting the affinity of Farnesoid X Receptor ligands through a hierarchical ranking protocol: a D3R Grand Challenge 2 case study. Search on Bibsonomy Journal of Computer-Aided Molecular Design The full citation details ... 2018 DBLP  DOI  BibTeX  RDF
1Bentley M. Wingert, Rick Oerlemans, Carlos J. Camacho Optimal affinity ranking for automated virtual screening validated in prospective D3R grand challenges. Search on Bibsonomy Journal of Computer-Aided Molecular Design The full citation details ... 2018 DBLP  DOI  BibTeX  RDF
1Priscila da Silva Figueiredo Celestino Gomes, Franck Da Silva, Guillaume Bret, Didier Rognan Ranking docking poses by graph matching of protein-ligand interactions: lessons learned from the D3R Grand Challenge 2. Search on Bibsonomy Journal of Computer-Aided Molecular Design The full citation details ... 2018 DBLP  DOI  BibTeX  RDF
1Timur Gimadiev, Timur I. Madzhidov, Ramil I. Nugmanov, Igor I. Baskin, Igor S. Antipin, Alexandre Varnek Assessment of tautomer distribution using the condensed reaction graph approach. Search on Bibsonomy Journal of Computer-Aided Molecular Design The full citation details ... 2018 DBLP  DOI  BibTeX  RDF
1David A. Winkler Sparse QSAR modelling methods for therapeutic and regenerative medicine. Search on Bibsonomy Journal of Computer-Aided Molecular Design The full citation details ... 2018 DBLP  DOI  BibTeX  RDF
1Irena Majerz Weak interactions in furan dimers. Search on Bibsonomy Journal of Computer-Aided Molecular Design The full citation details ... 2018 DBLP  DOI  BibTeX  RDF
1Oleksandr Yakovenko, Steven J. M. Jones Modern drug design: the implication of using artificial neuronal networks and multiple molecular dynamic simulations. Search on Bibsonomy Journal of Computer-Aided Molecular Design The full citation details ... 2018 DBLP  DOI  BibTeX  RDF
1Enrico Margiotta, Giuseppe Deganutti, Stefano Moro Could the presence of sodium ion influence the accuracy and precision of the ligand-posing in the human A2A adenosine receptor orthosteric binding site using a molecular docking approach? Insights from Dockbench. Search on Bibsonomy Journal of Computer-Aided Molecular Design The full citation details ... 2018 DBLP  DOI  BibTeX  RDF
1Mauricio Carrillo-Tripp, Leonardo Alvarez-Rivera, Omar Israel Lara-Ramírez, Francisco Javier Becerra-Toledo, Adan Vega-Ramírez, Emmanuel Quijas-Valades, Eduardo González-Zavala, Julio Cesar González-Vázquez, Javier García-Vieyra, Nelly Beatriz Santoyo-Rivera, Sergio Víctor Chapa Vergara, Amilcar Meneses Viveros HTMoL: full-stack solution for remote access, visualization, and analysis of molecular dynamics trajectory data. Search on Bibsonomy Journal of Computer-Aided Molecular Design The full citation details ... 2018 DBLP  DOI  BibTeX  RDF
1Antonia S. J. S. Mey, Jordi Juárez Jiménez, Julien Michel Impact of domain knowledge on blinded predictions of binding energies by alchemical free energy calculations. Search on Bibsonomy Journal of Computer-Aided Molecular Design The full citation details ... 2018 DBLP  DOI  BibTeX  RDF
1Dimitris K. Agrafiotis, M. Katharine Holloway, Scott A. Johnson, Charles H. Reynolds, Terry R. Stouch, Alexander Tropsha, Chris L. Waller Chemistry, information and Frank: a tribute to Frank Brown. Search on Bibsonomy Journal of Computer-Aided Molecular Design The full citation details ... 2018 DBLP  DOI  BibTeX  RDF
1Tomoyuki Miyao, Jürgen Bajorath Exploring ensembles of bioactive or virtual analogs of X-ray ligands for shape similarity searching. Search on Bibsonomy Journal of Computer-Aided Molecular Design The full citation details ... 2018 DBLP  DOI  BibTeX  RDF
1D. Sam Paul, N. Gautham Protein-small molecule docking with receptor flexibility in iMOLSDOCK. Search on Bibsonomy Journal of Computer-Aided Molecular Design The full citation details ... 2018 DBLP  DOI  BibTeX  RDF
1Matthew P. Baumgartner, David A. Evans 0002 Lessons learned in induced fit docking and metadynamics in the Drug Design Data Resource Grand Challenge 2. Search on Bibsonomy Journal of Computer-Aided Molecular Design The full citation details ... 2018 DBLP  DOI  BibTeX  RDF
1Yvonne C. Martin How medicinal chemists learned about log P. Search on Bibsonomy Journal of Computer-Aided Molecular Design The full citation details ... 2018 DBLP  DOI  BibTeX  RDF
1Shibaji Ghosh, Kalyanashis Jana, Bishwajit Ganguly Influence of gauche effect on uncharged oxime reactivators for the reactivation of tabun-inhibited AChE: quantum chemical and steered molecular dynamics studies. Search on Bibsonomy Journal of Computer-Aided Molecular Design The full citation details ... 2018 DBLP  DOI  BibTeX  RDF
1Mazen Y. Hamed Role of protein structure and the role of individual fingers in zinc finger protein-DNA recognition: a molecular dynamics simulation study and free energy calculations. Search on Bibsonomy Journal of Computer-Aided Molecular Design The full citation details ... 2018 DBLP  DOI  BibTeX  RDF
1Zainab K. Sanusi, Thavendran Govender, Glenn E. M. Maguire, Sibusiso B. Maseko, Johnson Lin, Hendrik G. Kruger, Bahareh Honarparvar An insight to the molecular interactions of the FDA approved HIV PR drugs against L38L↑N↑L PR mutant. Search on Bibsonomy Journal of Computer-Aided Molecular Design The full citation details ... 2018 DBLP  DOI  BibTeX  RDF
1Tom Dixon, Samuel D. Lotz, Alex Dickson Predicting ligand binding affinity using on- and off-rates for the SAMPL6 SAMPLing challenge. Search on Bibsonomy Journal of Computer-Aided Molecular Design The full citation details ... 2018 DBLP  DOI  BibTeX  RDF
1Marcela Vettorazzi, Cintia Menéndez, Lucas Gutierrez, Sebastian A. Andujar, Gustavo Appignanesi, Ricardo D. Enriz Theoretical models to predict the inhibitory effect of ligands of sphingosine kinase 1 using QTAIM calculations and hydrogen bond dynamic propensity analysis. Search on Bibsonomy Journal of Computer-Aided Molecular Design The full citation details ... 2018 DBLP  DOI  BibTeX  RDF
1Thandokuhle Ntombela, Zeynab Fakhar, Collins U. Ibeji, Thavendran Govender, Glenn E. M. Maguire, Gyanu Lamichhane, Hendrik G. Kruger, Bahareh Honarparvar Molecular insight on the non-covalent interactions between carbapenems and l, d-transpeptidase 2 from Mycobacterium tuberculosis: ONIOM study. Search on Bibsonomy Journal of Computer-Aided Molecular Design The full citation details ... 2018 DBLP  DOI  BibTeX  RDF
1Yigitcan Eken, Prajay Patel, Thomas Díaz, Michael R. Jones, Angela K. Wilson SAMPL6 host-guest challenge: binding free energies via a multistep approach. Search on Bibsonomy Journal of Computer-Aided Molecular Design The full citation details ... 2018 DBLP  DOI  BibTeX  RDF
1Xin Zhang 0027, Jason B. Cross, Jan Romero, Alexander Heifetz, Eric Humphries, Katie Hall, Yuchuan Wu, Sabrina Stucka, Jing Zhang, Haoqun Chandonnet, Blaise Lippa, M. Dominic Ryan, J. Christian Baber In-silico guided discovery of novel CCR9 antagonists. Search on Bibsonomy Journal of Computer-Aided Molecular Design The full citation details ... 2018 DBLP  DOI  BibTeX  RDF
1Stefania Villa, Laura Legnani, Diego Colombo, Arianna Gelain, Carmen Lammi, Daniele Bongiorno, Denise P. Ilboudo, Kellen E. McGee, Jürgen Bosch, Giovanni Grazioso Structure-based drug design, synthesis and biological assays of P. falciparum Atg3-Atg8 protein-protein interaction inhibitors. Search on Bibsonomy Journal of Computer-Aided Molecular Design The full citation details ... 2018 DBLP  DOI  BibTeX  RDF
1Sebastian Raschka, Anne M. Scott, Nan Liu, Santosh Gunturu, Mar Huertas, Weiming Li, Leslie A. Kuhn Enabling the hypothesis-driven prioritization of ligand candidates in big databases: Screenlamp and its application to GPCR inhibitor discovery for invasive species control. Search on Bibsonomy Journal of Computer-Aided Molecular Design The full citation details ... 2018 DBLP  DOI  BibTeX  RDF
1Lin Frank Song, Nupur Bansal, Zheng Zheng 0002, Kenneth M. Merz Jr. Detailed potential of mean force studies on host-guest systems from the SAMPL6 challenge. Search on Bibsonomy Journal of Computer-Aided Molecular Design The full citation details ... 2018 DBLP  DOI  BibTeX  RDF
1Stefano Della-Longa, Alessandro Arcovito "In silico" study of the binding of two novel antagonists to the nociceptin receptor. Search on Bibsonomy Journal of Computer-Aided Molecular Design The full citation details ... 2018 DBLP  DOI  BibTeX  RDF
1Jian Gao 0004, Li Liang, Qingqing Chen, Ling Zhang, Tonghui Huang Insight into the molecular mechanism of yeast acetyl-coenzyme A carboxylase mutants F510I, N485G, I69E, E477R, and K73R resistant to soraphen A. Search on Bibsonomy Journal of Computer-Aided Molecular Design The full citation details ... 2018 DBLP  DOI  BibTeX  RDF
1Gonzalo Cerruela García, Nicolás García-Pedrajas Boosted feature selectors: a case study on prediction P-gp inhibitors and substrates. Search on Bibsonomy Journal of Computer-Aided Molecular Design The full citation details ... 2018 DBLP  DOI  BibTeX  RDF
1Stefan A. P. Lenz, Stacey D. Wetmore Structural explanation for the tunable substrate specificity of an E. coli nucleoside hydrolase: insights from molecular dynamics simulations. Search on Bibsonomy Journal of Computer-Aided Molecular Design The full citation details ... 2018 DBLP  DOI  BibTeX  RDF
1Christina Athanasiou, Sofia Vasilakaki, Dimitris Dellis, Zoe Cournia Using physics-based pose predictions and free energy perturbation calculations to predict binding poses and relative binding affinities for FXR ligands in the D3R Grand Challenge 2. Search on Bibsonomy Journal of Computer-Aided Molecular Design The full citation details ... 2018 DBLP  DOI  BibTeX  RDF
1Piero Procacci, Massimiliano Guarrasi, Guido Guarnieri SAMPL6 host-guest blind predictions using a non equilibrium alchemical approach. Search on Bibsonomy Journal of Computer-Aided Molecular Design The full citation details ... 2018 DBLP  DOI  BibTeX  RDF
1Octav Caldararu, Martin A. Olsson, Majda Misini Ignjatovic, Meiting Wang, Ulf Ryde Binding free energies in the SAMPL6 octa-acid host-guest challenge calculated with MM and QM methods. Search on Bibsonomy Journal of Computer-Aided Molecular Design The full citation details ... 2018 DBLP  DOI  BibTeX  RDF
1Francesco Manzoni, Ulf Ryde Assessing the stability of free-energy perturbation calculations by performing variations in the method. Search on Bibsonomy Journal of Computer-Aided Molecular Design The full citation details ... 2018 DBLP  DOI  BibTeX  RDF
1Wen Hu, Liu Qin, Menglong Li, Xuemei Pu, Yanzhi Guo Individually double minimum-distance definition of protein-RNA binding residues and application to structure-based prediction. Search on Bibsonomy Journal of Computer-Aided Molecular Design The full citation details ... 2018 DBLP  DOI  BibTeX  RDF
1Krishna P. Singh, Lokesh Baweja, Olaf Wolkenhauer, Qamar Rahman, Shailendra K. Gupta Impact of graphene-based nanomaterials (GBNMs) on the structural and functional conformations of hepcidin peptide. Search on Bibsonomy Journal of Computer-Aided Molecular Design The full citation details ... 2018 DBLP  DOI  BibTeX  RDF
1Luan Carvalho Martins, Pedro Henrique Monteiro Torres, Renata Barbosa de Oliveira, Pedro G. Pascutti, Elio A. Cino, Rafaela Salgado Ferreira Investigation of the binding mode of a novel cruzain inhibitor by docking, molecular dynamics, ab initio and MM/PBSA calculations. Search on Bibsonomy Journal of Computer-Aided Molecular Design The full citation details ... 2018 DBLP  DOI  BibTeX  RDF
1Mohammad Amin Valizade Hasanloei, Razieh Sheikhpour, Mehdi Agha Sarram, Elnaz Sheikhpour, Hamdollah Sharifi A combined Fisher and Laplacian score for feature selection in QSAR based drug design using compounds with known and unknown activities. Search on Bibsonomy Journal of Computer-Aided Molecular Design The full citation details ... 2018 DBLP  DOI  BibTeX  RDF
1Soumendranath Bhakat, Emil Åberg, Pär Söderhjelm Prediction of binding poses to FXR using multi-targeted docking combined with molecular dynamics and enhanced sampling. Search on Bibsonomy Journal of Computer-Aided Molecular Design The full citation details ... 2018 DBLP  DOI  BibTeX  RDF
1Nicolas Tielker, Lukas Eberlein, Stefan Güssregen, Stefan M. Kast The SAMPL6 challenge on predicting aqueous pK a values from EC-RISM theory. Search on Bibsonomy Journal of Computer-Aided Molecular Design The full citation details ... 2018 DBLP  DOI  BibTeX  RDF
1Ying-Duo Gao, Yuan Hu, Alejandro Crespo, Deping Wang, Kira A. Armacost, James I. Fells, Xavier Fradera, Hongwu Wang, Huijun Wang, Brad Sherborne, Andreas Verras, Zhengwei Peng Workflows and performances in the ranking prediction of 2016 D3R Grand Challenge 2: lessons learned from a collaborative effort. Search on Bibsonomy Journal of Computer-Aided Molecular Design The full citation details ... 2018 DBLP  DOI  BibTeX  RDF
1Michael Zhenin, Malkeet Singh Bahia, Gilles Marcou, Alexandre Varnek, Hanoch Senderowitz, Dragos Horvath Rescoring of docking poses under Occam's Razor: are there simpler solutions? Search on Bibsonomy Journal of Computer-Aided Molecular Design The full citation details ... 2018 DBLP  DOI  BibTeX  RDF
1Minh Khoa Nguyen, Léonard Jaillet, Stéphane Redon Generating conformational transition paths with low potential-energy barriers for proteins. Search on Bibsonomy Journal of Computer-Aided Molecular Design The full citation details ... 2018 DBLP  DOI  BibTeX  RDF
1Manuela Sabatino, Dante Rotili, Alexandros Patsilinakos, Mariantonietta Forgione, Daniela Tomaselli, Fréderic Alby, Paola B. Arimondo, Antonello Mai, Rino Ragno Disruptor of telomeric silencing 1-like (DOT1L): disclosing a new class of non-nucleoside inhibitors by means of ligand-based and structure-based approaches. Search on Bibsonomy Journal of Computer-Aided Molecular Design The full citation details ... 2018 DBLP  DOI  BibTeX  RDF
1Qiao Zeng, Michael R. Jones, Bernard R. Brooks Absolute and relative pK a predictions via a DFT approach applied to the SAMPL6 blind challenge. Search on Bibsonomy Journal of Computer-Aided Molecular Design The full citation details ... 2018 DBLP  DOI  BibTeX  RDF
1Piya Patra, Mahua Ghosh, Raja Banerjee, Jaydeb Chakrabarti Quantum chemical studies on anion specificity of CαNN motif in functional proteins. Search on Bibsonomy Journal of Computer-Aided Molecular Design The full citation details ... 2018 DBLP  DOI  BibTeX  RDF
1Sebastian Raschka, Alex J. Wolf, Joseph Bemister-Buffington, Leslie A. Kuhn 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 complexes. Search on Bibsonomy Journal of Computer-Aided Molecular Design The full citation details ... 2018 DBLP  DOI  BibTeX  RDF
1Timothy Cholko, Wei Chen, Zhiye Tang, Chia-en A. Chang A molecular dynamics investigation of CDK8/CycC and ligand binding: conformational flexibility and implication in drug discovery. Search on Bibsonomy Journal of Computer-Aided Molecular Design The full citation details ... 2018 DBLP  DOI  BibTeX  RDF
1Johann Gasteiger, Yvonne C. Martin, Anthony Nicholls, Tudor I. Oprea, Terry R. Stouch Leaving us with fond memories, smiles, SMILES and, alas, tears: a tribute to David Weininger, 1952-2016. Search on Bibsonomy Journal of Computer-Aided Molecular Design The full citation details ... 2018 DBLP  DOI  BibTeX  RDF
1Hervé Hogues, Traian Sulea, Francis Gaudreault, Christopher R. Corbeil, Enrico O. Purisima Binding pose and affinity prediction in the 2016 D3R Grand Challenge 2 using the Wilma-SIE method. Search on Bibsonomy Journal of Computer-Aided Molecular Design The full citation details ... 2018 DBLP  DOI  BibTeX  RDF
1Marie L. Laury, Zhi Wang, Aaron S. Gordon, Jay W. Ponder Absolute binding free energies for the SAMPL6 cucurbit[8]uril host-guest challenge via the AMOEBA polarizable force field. Search on Bibsonomy Journal of Computer-Aided Molecular Design The full citation details ... 2018 DBLP  DOI  BibTeX  RDF
1Francesca Cardamone, Mattia Falconi, Alessandro Desideri Molecular dynamics characterization of the SAMHD1 Aicardi-Goutières Arg145Gln mutant: structural determinants for the impaired tetramerization. Search on Bibsonomy Journal of Computer-Aided Molecular Design The full citation details ... 2018 DBLP  DOI  BibTeX  RDF
1E. Srinivasan, R. Rajasekaran Quantum chemical and molecular mechanics studies on the assessment of interactions between resveratrol and mutant SOD1 (G93A) protein. Search on Bibsonomy Journal of Computer-Aided Molecular Design The full citation details ... 2018 DBLP  DOI  BibTeX  RDF
1Kyungreem Han, Phillip S. Hudson, Michael R. Jones, Naohiro Nishikawa, Florentina Tofoleanu, Bernard R. Brooks Prediction of CB[8] host-guest binding free energies in SAMPL6 using the double-decoupling method. Search on Bibsonomy Journal of Computer-Aided Molecular Design The full citation details ... 2018 DBLP  DOI  BibTeX  RDF
1Edithe Selwa, Ian M. Kenney, Oliver Beckstein, Bogdan I. Iorga SAMPL6: calculation of macroscopic pK a values from ab initio quantum mechanical free energies. Search on Bibsonomy Journal of Computer-Aided Molecular Design The full citation details ... 2018 DBLP  DOI  BibTeX  RDF
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