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Publications at "Journal of Chemical Information and Modeling"( http://dblp.L3S.de/Venues/Journal_of_Chemical_Information_and_Modeling )

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

Publication years (Num. hits)
2004 (254) 2005 (226) 2006 (285) 2007 (257) 2008 (236) 2009 (275) 2010 (207) 2011 (305) 2012 (309) 2013 (302) 2014 (314) 2015 (247) 2016 (231) 2017 (116)
Publication types (Num. hits)
article(3564)
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Found 3564 publication records. Showing 3564 according to the selection in the facets
Hits ? Authors Title Venue Year Link Author keywords
1Kevin Hauser, Yiqing He, Miguel Garcia-Diaz, Carlos Simmerling, Evangelos A. Coutsias Characterization of Biomolecular Helices and Their Complementarity Using Geometric Analysis. Search on Bibsonomy Journal of Chemical Information and Modeling The full citation details ... 2017 DBLP  DOI  BibTeX  RDF
1Tairan Liu, Misagh Naderi, Chris Alvin, Supratik Mukhopadhyay, Michal Brylinski Break Down in Order To Build Up: Decomposing Small Molecules for Fragment-Based Drug Design with eMolFrag. Search on Bibsonomy Journal of Chemical Information and Modeling The full citation details ... 2017 DBLP  DOI  BibTeX  RDF
1Shota Uehara, Shigenori Tanaka Cosolvent-Based Molecular Dynamics for Ensemble Docking: Practical Method for Generating Druggable Protein Conformations. Search on Bibsonomy Journal of Chemical Information and Modeling The full citation details ... 2017 DBLP  DOI  BibTeX  RDF
1Stephen J. Capuzzi, Ian Sang-June Kim, Wai In Lam, Thomas E. Thornton, Eugene N. Muratov, Diane Pozefsky, Alexander Tropsha Chembench: A Publicly Accessible, Integrated Cheminformatics Portal. Search on Bibsonomy Journal of Chemical Information and Modeling The full citation details ... 2017 DBLP  DOI  BibTeX  RDF
1James A. Graham, Jonathan W. Essex, Syma Khalid PyCGTOOL: Automated Generation of Coarse-Grained Molecular Dynamics Models from Atomistic Trajectories. Search on Bibsonomy Journal of Chemical Information and Modeling The full citation details ... 2017 DBLP  DOI  BibTeX  RDF
1Érica Cristina Moreno Nascimento, Mónica Oliva, Katarzyna Swiderek, João B. L. Martins, Juan Andrés Binding Analysis of Some Classical Acetylcholinesterase Inhibitors: Insights for a Rational Design Using Free Energy Perturbation Method Calculations with QM/MM MD Simulations. Search on Bibsonomy Journal of Chemical Information and Modeling The full citation details ... 2017 DBLP  DOI  BibTeX  RDF
1Alfredo Peguero-Tejada, Arjan van der Vaart Biasing Simulations of DNA Base Pair Parameters with Application to Propellor Twisting in AT/AT, AA/TT, and AC/GT Steps and Their Uracil Analogs. Search on Bibsonomy Journal of Chemical Information and Modeling The full citation details ... 2017 DBLP  DOI  BibTeX  RDF
1Neha Rana, Jason M. Conley, Monica Soto-Velasquez, Francisco León, Stephen J. Cutler, Val J. Watts, Markus A. Lill Molecular Modeling Evaluation of the Enantiomers of a Novel Adenylyl Cyclase 2 Inhibitor. Search on Bibsonomy Journal of Chemical Information and Modeling The full citation details ... 2017 DBLP  DOI  BibTeX  RDF
1Mariana González-Medina, Oscar Méndez-Lucio, José L. Medina-Franco Activity Landscape Plotter: A Web-Based Application for the Analysis of Structure-Activity Relationships. Search on Bibsonomy Journal of Chemical Information and Modeling The full citation details ... 2017 DBLP  DOI  BibTeX  RDF
1Silvia Bonomo, Flemming Steen Jørgensen, Lars Olsen Mechanism of Cytochrome P450 17A1-Catalyzed Hydroxylase and Lyase Reactions. Search on Bibsonomy Journal of Chemical Information and Modeling The full citation details ... 2017 DBLP  DOI  BibTeX  RDF
1Si Chen, Zhiwei Feng, Yun Wang, Shifan Ma, Ziheng Hu, Peng Yang, Yifeng Chai, Xiang-Qun Xie Discovery of Novel Ligands for TNF-α and TNF Receptor-1 through Structure-Based Virtual Screening and Biological Assay. Search on Bibsonomy Journal of Chemical Information and Modeling The full citation details ... 2017 DBLP  DOI  BibTeX  RDF
1Rodrigo Cossio-Pérez, Juliana Palma, Gustavo Pierdominici-Sottile Consistent Principal Component Modes from Molecular Dynamics Simulations of Proteins. Search on Bibsonomy Journal of Chemical Information and Modeling The full citation details ... 2017 DBLP  DOI  BibTeX  RDF
1Chen Zhang, Ling-Jun Feng, Yi-You Huang, Deyan Wu, Zhe Li, Qian Zhou, Yinuo Wu, Hai-Bin Luo Discovery of Novel Phosphodiesterase-2A Inhibitors by Structure-Based Virtual Screening, Structural Optimization, and Bioassay. Search on Bibsonomy Journal of Chemical Information and Modeling The full citation details ... 2017 DBLP  DOI  BibTeX  RDF
1Zhengya Bai, Shasha Hou, Shilei Zhang, Zhongyan Li, Peng Zhou Targeting Self-Binding Peptides as a Novel Strategy To Regulate Protein Activity and Function: A Case Study on the Proto-oncogene Tyrosine Protein Kinase c-Src. Search on Bibsonomy Journal of Chemical Information and Modeling The full citation details ... 2017 DBLP  DOI  BibTeX  RDF
1Prasad Chaskar, Vincent Zoete, Ute F. Röhrig On-the-Fly QM/MM Docking with Attracting Cavities. Search on Bibsonomy Journal of Chemical Information and Modeling The full citation details ... 2017 DBLP  DOI  BibTeX  RDF
1Shunzhou Wan, Agastya Bhati, Sarah Skerratt, Kiyoyuki Omoto, Veerabahu Shanmugasundaram, Sharan K. Bagal, Peter V. Coveney Evaluation and Characterization of Trk Kinase Inhibitors for the Treatment of Pain: Reliable Binding Affinity Predictions from Theory and Computation. Search on Bibsonomy Journal of Chemical Information and Modeling The full citation details ... 2017 DBLP  DOI  BibTeX  RDF
1Ying Dong, Bingren Xiang, Ding Du PVLOO-Based Training Set Selection Improves the External Predictability of QSAR/QSPR Models. Search on Bibsonomy Journal of Chemical Information and Modeling The full citation details ... 2017 DBLP  DOI  BibTeX  RDF
1William Yuan, Dadi Jiang, Dhanya K. Nambiar, Lydia P. Liew, Michael P. Hay, Joshua Bloomstein, Peter Lu, Brandon Turner, Quynh-Thu Le, Robert Tibshirani, Purvesh Khatri, Mark G. Moloney, Albert C. Koong Chemical Space Mimicry for Drug Discovery. Search on Bibsonomy Journal of Chemical Information and Modeling The full citation details ... 2017 DBLP  DOI  BibTeX  RDF
1Malgorzata N. Drwal, Célien Jacquemard, Carlos Perez, Jérémy Desaphy, Esther Kellenberger Do Fragments and Crystallization Additives Bind Similarly to Drug-like Ligands? Search on Bibsonomy Journal of Chemical Information and Modeling The full citation details ... 2017 DBLP  DOI  BibTeX  RDF
1Riccardo Capelli, Filippo Marchetti, Guido Tiana, Giorgio Colombo SAGE: A Fast Computational Tool for Linear Epitope Grafting onto a Foreign Protein Scaffold. Search on Bibsonomy Journal of Chemical Information and Modeling The full citation details ... 2017 DBLP  DOI  BibTeX  RDF
1Noureldin Saleh, Passainte Ibrahim, Giorgio Saladino, Francesco L. Gervasio, Timothy Clark An Efficient Metadynamics-Based Protocol To Model the Binding Affinity and the Transition State Ensemble of G-Protein-Coupled Receptor Ligands. Search on Bibsonomy Journal of Chemical Information and Modeling The full citation details ... 2017 DBLP  DOI  BibTeX  RDF
1Marcus Wieder, Arthur Garon, Ugo Perricone, Stefan Boresch, Thomas Seidel, Anna Maria Almerico, Thierry Langer Common Hits Approach: Combining Pharmacophore Modeling and Molecular Dynamics Simulations. Search on Bibsonomy Journal of Chemical Information and Modeling The full citation details ... 2017 DBLP  DOI  BibTeX  RDF
1Raquel Rodríguez-Pérez, Martin Vogt, Jürgen Bajorath Influence of Varying Training Set Composition and Size on Support Vector Machine-Based Prediction of Active Compounds. Search on Bibsonomy Journal of Chemical Information and Modeling The full citation details ... 2017 DBLP  DOI  BibTeX  RDF
1Vytautas Gapsys, Bert L. de Groot pmx Webserver: A User Friendly Interface for Alchemistry. Search on Bibsonomy Journal of Chemical Information and Modeling The full citation details ... 2017 DBLP  DOI  BibTeX  RDF
1Sungjin Kim, Adrian Jinich, Alán Aspuru-Guzik MultiDK: A Multiple Descriptor Multiple Kernel Approach for Molecular Discovery and Its Application to Organic Flow Battery Electrolytes. Search on Bibsonomy Journal of Chemical Information and Modeling The full citation details ... 2017 DBLP  DOI  BibTeX  RDF
1Dawid Warszycki, Manuel Rueda, Stefan Mordalski, Kurt Kristiansen, Grzegorz Satala, Krzysztof Rataj, Zdzislaw Chilmonczyk, Ingebrigt Sylte, Ruben Abagyan, Andrzej J. Bojarski From Homology Models to a Set of Predictive Binding Pockets-a 5-HT1A Receptor Case Study. Search on Bibsonomy Journal of Chemical Information and Modeling The full citation details ... 2017 DBLP  DOI  BibTeX  RDF
1Fredrik Svensson, Ulf Norinder, Andreas Bender Improving Screening Efficiency through Iterative Screening Using Docking and Conformal Prediction. Search on Bibsonomy Journal of Chemical Information and Modeling The full citation details ... 2017 DBLP  DOI  BibTeX  RDF
1Weilin Zhang, Jianfeng Pei, Luhua Lai Computational Multitarget Drug Design. Search on Bibsonomy Journal of Chemical Information and Modeling The full citation details ... 2017 DBLP  DOI  BibTeX  RDF
1Malika Kumarasiri, Theodosia Teo, Mingfeng Yu, Stephen Philip, Sunita K. C. Basnet, Hugo Albrecht, Matthew J. Sykes, Peng Wang, Shudong Wang In Search of Novel CDK8 Inhibitors by Virtual Screening. Search on Bibsonomy Journal of Chemical Information and Modeling The full citation details ... 2017 DBLP  DOI  BibTeX  RDF
1Hiba Alogheli, Gustav Olanders, Wesley Schaal, Peter Brandt, Anders Karlén Docking of Macrocycles: Comparing Rigid and Flexible Docking in Glide. Search on Bibsonomy Journal of Chemical Information and Modeling The full citation details ... 2017 DBLP  DOI  BibTeX  RDF
1Hanwen Du, Junhao Li, Yingchun Cai, Hongxiao Zhang, Guixia Liu, Yun Tang, Weihua Li 0005 Computational Investigation of Ligand Binding to the Peripheral Site in CYP3A4: Conformational Dynamics and Inhibitor Discovery. Search on Bibsonomy Journal of Chemical Information and Modeling The full citation details ... 2017 DBLP  DOI  BibTeX  RDF
1Jenny Pirillo, Gloria Mazzone, Nino Russo, Luca Bertini Photophysical Properties of S, Se and Te-Substituted Deoxyguanosines: Insight into Their Ability To Act as Chemotherapeutic Agents. Search on Bibsonomy Journal of Chemical Information and Modeling The full citation details ... 2017 DBLP  DOI  BibTeX  RDF
1Ross McGuire, Stefan Verhoeven, Márton Vass, Gerrit Vriend, Iwan J. P. de Esch, Scott J. Lusher, Rob Leurs, Lars Ridder, Albert J. Kooistra, Tina Ritschel, Chris de Graaf 3D-e-Chem-VM: Structural Cheminformatics Research Infrastructure in a Freely Available Virtual Machine. Search on Bibsonomy Journal of Chemical Information and Modeling The full citation details ... 2017 DBLP  DOI  BibTeX  RDF
1Ya Gao 0004, Chaomin Zhang, John Z. H. Zhang, Ye Mei Evaluation of the Coupled Two-Dimensional Main Chain Torsional Potential in Modeling Intrinsically Disordered Proteins. Search on Bibsonomy Journal of Chemical Information and Modeling The full citation details ... 2017 DBLP  DOI  BibTeX  RDF
1Fuqiang Ban, Kush Dalal, Huifang Li, Eric Leblanc, Paul S. Rennie, Artem Cherkasov Best Practices of Computer-Aided Drug Discovery: Lessons Learned from the Development of a Preclinical Candidate for Prostate Cancer with a New Mechanism of Action. Search on Bibsonomy Journal of Chemical Information and Modeling The full citation details ... 2017 DBLP  DOI  BibTeX  RDF
1Masaaki Matsubara, Kiyoko F. Aoki-Kinoshita, Nobuyuki P. Aoki, Issaku Yamada, Hisashi Narimatsu WURCS 2.0 Update To Encapsulate Ambiguous Carbohydrate Structures. Search on Bibsonomy Journal of Chemical Information and Modeling The full citation details ... 2017 DBLP  DOI  BibTeX  RDF
1Qian Zhang, Zhijian Xu, Weiliang Zhu The Underestimated Halogen Bonds Forming with Protein Side Chains in Drug Discovery and Design. Search on Bibsonomy Journal of Chemical Information and Modeling The full citation details ... 2017 DBLP  DOI  BibTeX  RDF
1Sabina Podlewska, Wojciech M. Czarnecki, Rafal Kafel, Andrzej J. Bojarski Creating the New from the Old: Combinatorial Libraries Generation with Machine-Learning-Based Compound Structure Optimization. Search on Bibsonomy Journal of Chemical Information and Modeling The full citation details ... 2017 DBLP  DOI  BibTeX  RDF
1Inês C. M. Simões, Inês P. D. Costa, João T. S. Coimbra, Maria João Ramos, Pedro Alexandrino Fernandes New Parameters for Higher Accuracy in the Computation of Binding Free Energy Differences upon Alanine Scanning Mutagenesis on Protein-Protein Interfaces. Search on Bibsonomy Journal of Chemical Information and Modeling The full citation details ... 2017 DBLP  DOI  BibTeX  RDF
1Naeem Shaikh, Mahesh Sharma, Prabha Garg Selective Fusion of Heterogeneous Classifiers for Predicting Substrates of Membrane Transporters. Search on Bibsonomy Journal of Chemical Information and Modeling The full citation details ... 2017 DBLP  DOI  BibTeX  RDF
1Jianzhuang Yao, Haixia Luo, Xia Wang Understanding the Catalytic Mechanism and the Substrate Specificity of an Engineered Gluten Hydrolase by QM/MM Molecular Dynamics and Free Energy Simulations. Search on Bibsonomy Journal of Chemical Information and Modeling The full citation details ... 2017 DBLP  DOI  BibTeX  RDF
1Andreas Verras, Chris L. Waller, Peter Gedeck, Darren V. S. Green, Thierry Kogej, Anandkumar Raichurkar, Manoranjan Panda, Anang A. Shelat, Julie Clark, R. Kiplin Guy, George Papadatos, Jeremy N. Burrows Shared Consensus Machine Learning Models for Predicting Blood Stage Malaria Inhibition. Search on Bibsonomy Journal of Chemical Information and Modeling The full citation details ... 2017 DBLP  DOI  BibTeX  RDF
1Stephen J. Capuzzi, Eugene N. Muratov, Alexander Tropsha Phantom PAINS: Problems with the Utility of Alerts for Pan-Assay INterference CompoundS. Search on Bibsonomy Journal of Chemical Information and Modeling The full citation details ... 2017 DBLP  DOI  BibTeX  RDF
1Aleksejs Kontijevskis Mapping of Drug-like Chemical Universe with Reduced Complexity Molecular Frameworks. Search on Bibsonomy Journal of Chemical Information and Modeling The full citation details ... 2017 DBLP  DOI  BibTeX  RDF
1Shenzhen Huang, Chunli Song, Xiang Wang, Guo Zhang, Yanlin Wang, Xiaojuan Jiang, Qizheng Sun, Luyi Huang, Rong Xiang, Yiguo Hu, Linli Li, Sheng-Yong Yang Discovery of New SIRT2 Inhibitors by Utilizing a Consensus Docking/Scoring Strategy and Structure-Activity Relationship Analysis. Search on Bibsonomy Journal of Chemical Information and Modeling The full citation details ... 2017 DBLP  DOI  BibTeX  RDF
1Yang Li 0042, Jianyi Yang Structural and Sequence Similarity Makes a Significant Impact on Machine-Learning-Based Scoring Functions for Protein-Ligand Interactions. Search on Bibsonomy Journal of Chemical Information and Modeling The full citation details ... 2017 DBLP  DOI  BibTeX  RDF
1Georgios Iakovou, Steven Hayward, Stephen D. Laycock Virtual Environment for Studying the Docking Interactions of Rigid Biomolecules with Haptics. Search on Bibsonomy Journal of Chemical Information and Modeling The full citation details ... 2017 DBLP  DOI  BibTeX  RDF
1Zoltan Antal, Janos Szoverfi, Szilard N. Fejer Predicting the Initial Steps of Salt-Stable Cowpea Chlorotic Mottle Virus Capsid Assembly with Atomistic Force Fields. Search on Bibsonomy Journal of Chemical Information and Modeling The full citation details ... 2017 DBLP  DOI  BibTeX  RDF
1Xin Wang, Fu-Quan Bai, Yingtao Liu, Yu Wang, Hong-Xing Zhang, Zhenyang Lin A Computational Way To Achieve More Effective Candidates for Photodynamic Therapy. Search on Bibsonomy Journal of Chemical Information and Modeling The full citation details ... 2017 DBLP  DOI  BibTeX  RDF
1Juan Pablo Arcon, Lucas A. Defelipe, Carlos P. Modenutti, Elias D. López, Daniel Alvarez-Garcia, Xavier Barril, Adrian Gustavo Turjanski, Marcelo A. Marti Molecular Dynamics in Mixed Solvents Reveals Protein-Ligand Interactions, Improves Docking, and Allows Accurate Binding Free Energy Predictions. Search on Bibsonomy Journal of Chemical Information and Modeling The full citation details ... 2017 DBLP  DOI  BibTeX  RDF
1Matthew Ragoza, Joshua Hochuli, Elisa Idrobo, Jocelyn Sunseri, David Ryan Koes Protein-Ligand Scoring with Convolutional Neural Networks. Search on Bibsonomy Journal of Chemical Information and Modeling The full citation details ... 2017 DBLP  DOI  BibTeX  RDF
1Mahendra Awale, Daniel Probst, Jean-Louis Reymond WebMolCS: A Web-Based Interface for Visualizing Molecules in Three-Dimensional Chemical Spaces. Search on Bibsonomy Journal of Chemical Information and Modeling The full citation details ... 2017 DBLP  DOI  BibTeX  RDF
1Xukai Jiang, Wen Li, Guanjun Chen, Lushan Wang Dynamic Perturbation of the Active Site Determines Reversible Thermal Inactivation in Glycoside Hydrolase Family 12. Search on Bibsonomy Journal of Chemical Information and Modeling The full citation details ... 2017 DBLP  DOI  BibTeX  RDF
1Ido Y. Ben-Shalom, Stefania Pfeiffer-Marek, Karl-Heinz Baringhaus, Holger Gohlke Efficient Approximation of Ligand Rotational and Translational Entropy Changes upon Binding for Use in MM-PBSA Calculations. Search on Bibsonomy Journal of Chemical Information and Modeling The full citation details ... 2017 DBLP  DOI  BibTeX  RDF
1Dóra K. Menyhárd, Ilona Hudáky, Imre Jákli, György Juhász, András Perczel Predictable Conformational Diversity in Foldamers of Sugar Amino Acids. Search on Bibsonomy Journal of Chemical Information and Modeling The full citation details ... 2017 DBLP  DOI  BibTeX  RDF
1Shilva Kayastha, Dragos Horvath, Erik Gilberg, Michael Gütschow, Jürgen Bajorath, Alexandre Varnek Privileged Structural Motif Detection and Analysis Using Generative Topographic Maps. Search on Bibsonomy Journal of Chemical Information and Modeling The full citation details ... 2017 DBLP  DOI  BibTeX  RDF
1Yuan-xin Tian, Yonghuan Yu, Yudong Shen, Hua Wan, Shan Chang, Tingting Zhang, Shanhe Wan, Jiajie Zhang Molecular Simulation Studies on the Binding Selectivity of Type-I Inhibitors in the Complexes with ROS1 versus ALK. Search on Bibsonomy Journal of Chemical Information and Modeling The full citation details ... 2017 DBLP  DOI  BibTeX  RDF
1Rodolpho C. Braga, Vinicius M. Alves, Eugene N. Muratov, Judy Strickland, Nicole C. Kleinstreuer, Alexander Tropsha, Carolina Horta Andrade Pred-Skin: A Fast and Reliable Web Application to Assess Skin Sensitization Effect of Chemicals. Search on Bibsonomy Journal of Chemical Information and Modeling The full citation details ... 2017 DBLP  DOI  BibTeX  RDF
1Dong Song, Ray Luo, Hai-Feng Chen The IDP-Specific Force Field ff14IDPSFF Improves the Conformer Sampling of Intrinsically Disordered Proteins. Search on Bibsonomy Journal of Chemical Information and Modeling The full citation details ... 2017 DBLP  DOI  BibTeX  RDF
1Pragati Agnihotri, Arjun K. Mishra, Shikha Mishra, Vijay Kumar Sirohi, Amogh A. Sahasrabuddhe, J. Venkatesh Pratap Identification of Novel Inhibitors of Leishmania donovani γ-Glutamylcysteine Synthetase Using Structure-Based Virtual Screening, Docking, Molecular Dynamics Simulation, and in Vitro Studies. Search on Bibsonomy Journal of Chemical Information and Modeling The full citation details ... 2017 DBLP  DOI  BibTeX  RDF
1Elke Haensele, Nawel Mele, Marija Miljak, Christopher M. Read, David C. Whitley, Lee Banting, Carla Delépée, Jana Sopkova-de Oliveira Santos, Alban Lepailleur, Ronan Bureau, Jonathan W. Essex, Timothy Clark Conformation and Dynamics of Human Urotensin II and Urotensin Related Peptide in Aqueous Solution. Search on Bibsonomy Journal of Chemical Information and Modeling The full citation details ... 2017 DBLP  DOI  BibTeX  RDF
1Donatella Callegari, Alessio Lodola, Daniele Pala, Silvia Rivara, Marco Mor, Andrea Rizzi, Anna Maria Capelli Metadynamics Simulations Distinguish Short- and Long-Residence-Time Inhibitors of Cyclin-Dependent Kinase 8. Search on Bibsonomy Journal of Chemical Information and Modeling The full citation details ... 2017 DBLP  DOI  BibTeX  RDF
1Bartholomé Delort, Pedro Renault, Landry Charlier, Florent Raussin, Jean Martinez, Nicolas Floquet Coarse-Grained Prediction of Peptide Binding to G-Protein Coupled Receptors. Search on Bibsonomy Journal of Chemical Information and Modeling The full citation details ... 2017 DBLP  DOI  BibTeX  RDF
1Pedro R. Magalhães, A. Sofia F. Oliveira, Sara R. R. Campos, Cláudio M. Soares, António M. Baptista Effect of a pH Gradient on the Protonation States of Cytochrome c Oxidase: A Continuum Electrostatics Study. Search on Bibsonomy Journal of Chemical Information and Modeling The full citation details ... 2017 DBLP  DOI  BibTeX  RDF
1Majid Jafari, Faramarz Mehrnejad, Raheleh Aghdami, Nader Chaparzadeh, Zahra Razaghi Moghadam Kashani, Farahnoosh Doustdar Identification of the Crucial Residues in the Early Insertion of Pardaxin into Different Phospholipid Bilayers. Search on Bibsonomy Journal of Chemical Information and Modeling The full citation details ... 2017 DBLP  DOI  BibTeX  RDF
1Christine Groß 0001, Kay Hamacher, Katja Schmitz, Sven Jager Cleavage Product Accumulation Decreases the Activity of Cutinase during PET Hydrolysis. Search on Bibsonomy Journal of Chemical Information and Modeling The full citation details ... 2017 DBLP  DOI  BibTeX  RDF
1Anastasia V. Rudik, Vladislav M. Bezhentsev, Alexander V. Dmitriev, Dmitry S. Druzhilovskiy, Alexey Lagunin, Dmitry Filimonov, Vladimir Poroikov MetaTox: Web Application for Predicting Structure and Toxicity of Xenobiotics' Metabolites. Search on Bibsonomy Journal of Chemical Information and Modeling The full citation details ... 2017 DBLP  DOI  BibTeX  RDF
1Guodong Hu, Aijing Ma, Jihua Wang Ligand Selectivity Mechanism and Conformational Changes in Guanine Riboswitch by Molecular Dynamics Simulations and Free Energy Calculations. Search on Bibsonomy Journal of Chemical Information and Modeling The full citation details ... 2017 DBLP  DOI  BibTeX  RDF
1Gabriela L. Borosky Quantum-Mechanical Study on the Catalytic Mechanism of Alkaline Phosphatases. Search on Bibsonomy Journal of Chemical Information and Modeling The full citation details ... 2017 DBLP  DOI  BibTeX  RDF
1G. Goret, B. Aoun, E. Pellegrini MDANSE: An Interactive Analysis Environment for Molecular Dynamics Simulations. Search on Bibsonomy Journal of Chemical Information and Modeling The full citation details ... 2017 DBLP  DOI  BibTeX  RDF
1Florent Hédin, Krystel El Hage, Markus Meuwly Correction to A Toolkit to Fit Nonbonded Parameters from and for Condensed Phase Simulations. Search on Bibsonomy Journal of Chemical Information and Modeling The full citation details ... 2017 DBLP  DOI  BibTeX  RDF
1Hao Sha, Fangqiang Zhu Parameter Optimization for Interaction between C-Terminal Domains of HIV-1 Capsid Protein. Search on Bibsonomy Journal of Chemical Information and Modeling The full citation details ... 2017 DBLP  DOI  BibTeX  RDF
1Nils-Ole Friedrich, Agnes Meyder, Christina de Bruyn Kops, Kai Sommer, Florian Flachsenberg, Matthias Rarey, Johannes Kirchmair High-Quality Dataset of Protein-Bound Ligand Conformations and Its Application to Benchmarking Conformer Ensemble Generators. Search on Bibsonomy Journal of Chemical Information and Modeling The full citation details ... 2017 DBLP  DOI  BibTeX  RDF
1Junfeng Liu, Xia Ning Multi-Assay-Based Compound Prioritization via Assistance Utilization: A Machine Learning Framework. Search on Bibsonomy Journal of Chemical Information and Modeling The full citation details ... 2017 DBLP  DOI  BibTeX  RDF
1Florian Flachsenberg, Niek Andresen, Matthias Rarey RingDecomposerLib: An Open-Source Implementation of Unique Ring Families and Other Cycle Bases. Search on Bibsonomy Journal of Chemical Information and Modeling The full citation details ... 2017 DBLP  DOI  BibTeX  RDF
1Courtney Aldrich, Carolyn Bertozzi, Gunda I. Georg, Laura Kiessling, Craig Lindsley, Dennis Liotta, Kenneth M. Merz Jr., Alanna Schepartz, Shaomeng Wang The Ecstasy and Agony of Assay Interference Compounds. Search on Bibsonomy Journal of Chemical Information and Modeling The full citation details ... 2017 DBLP  DOI  BibTeX  RDF
1Yuna Yan, Maoyou Yang, Chang G. Ji, John Z. H. Zhang Interaction Entropy for Computational Alanine Scanning. Search on Bibsonomy Journal of Chemical Information and Modeling The full citation details ... 2017 DBLP  DOI  BibTeX  RDF
1Xianjun Fu, Lewis H. Mervin, Xuebo Li, Huayun Yu, Jiaoyang Li, Siti Zuraidah Mohamad Zobir, Azedine Zoufir, Yang Zhou, Yongmei Song, Zhenguo Wang, Andreas Bender Toward Understanding the Cold, Hot, and Neutral Nature of Chinese Medicines Using in Silico Mode-of-Action Analysis. Search on Bibsonomy Journal of Chemical Information and Modeling The full citation details ... 2017 DBLP  DOI  BibTeX  RDF
1Adam Pecina, Susanta Haldar, Jindrich Fanfrlík, René Meier, Jan Rezác, Martin Lepsík, Pavel Hobza SQM/COSMO Scoring Function at the DFTB3-D3H4 Level: Unique Identification of Native Protein-Ligand Poses. Search on Bibsonomy Journal of Chemical Information and Modeling The full citation details ... 2017 DBLP  DOI  BibTeX  RDF
1Yi-Ze Zhang, Hong-Bin Shen Signal-3L 2.0: A Hierarchical Mixture Model for Enhancing Protein Signal Peptide Prediction by Incorporating Residue-Domain Cross-Level Features. Search on Bibsonomy Journal of Chemical Information and Modeling The full citation details ... 2017 DBLP  DOI  BibTeX  RDF
1Yuezhou Zhang, Alexandre Borrel, Leo Ghemtio, Leslie Regad, Gustav Boije af Gennäs, Anne-Claude Camproux, Jari Yli-Kauhaluoma, Henri Xhaard Structural Isosteres of Phosphate Groups in the Protein Data Bank. Search on Bibsonomy Journal of Chemical Information and Modeling The full citation details ... 2017 DBLP  DOI  BibTeX  RDF
1Therese Inhester, Stefan Bietz, Matthias Hilbig, Robert Schmidt, Matthias Rarey Index-Based Searching of Interaction Patterns in Large Collections of Protein-Ligand Interfaces. Search on Bibsonomy Journal of Chemical Information and Modeling The full citation details ... 2017 DBLP  DOI  BibTeX  RDF
1Joshua Pottel, Nicolas Moitessier Customizable Generation of Synthetically Accessible, Local Chemical Subspaces. Search on Bibsonomy Journal of Chemical Information and Modeling The full citation details ... 2017 DBLP  DOI  BibTeX  RDF
1Michael González-Durruthy, Luciane C. Alberici, Carlos Curti, Zeki Naal, David T. Atique-Sawazaki, José Manuel Vázquez-Naya, Humberto González Díaz, Cristian R. Munteanu Experimental-Computational Study of Carbon Nanotube Effects on Mitochondrial Respiration: In Silico Nano-QSPR Machine Learning Models Based on New Raman Spectra Transform with Markov-Shannon Entropy Invariants. Search on Bibsonomy Journal of Chemical Information and Modeling The full citation details ... 2017 DBLP  DOI  BibTeX  RDF
1Milan Mladenovic, Alexandros Patsilinakos, Adele Pirolli, Manuela Sabatino, Rino Ragno Understanding the Molecular Determinant of Reversible Human Monoamine Oxidase B Inhibitors Containing 2H-Chromen-2-One Core: Structure-Based and Ligand-Based Derived Three-Dimensional Quantitative Structure-Activity Relationships Predictive Models. Search on Bibsonomy Journal of Chemical Information and Modeling The full citation details ... 2017 DBLP  DOI  BibTeX  RDF
1Arne Wagner, Hans-Jörg Himmel aRMSD: A Comprehensive Tool for Structural Analysis. Search on Bibsonomy Journal of Chemical Information and Modeling The full citation details ... 2017 DBLP  DOI  BibTeX  RDF
1Marie Zgarbová, Petr Jurecka, Filip Lankas, Thomas E. Cheatham III, Jirí Sponer, Michal Otyepka Influence of BII Backbone Substates on DNA Twist: A Unified View and Comparison of Simulation and Experiment for All 136 Distinct Tetranucleotide Sequences. Search on Bibsonomy Journal of Chemical Information and Modeling The full citation details ... 2017 DBLP  DOI  BibTeX  RDF
1Yuwei Zhang, Zexing Cao, John Zenghui Zhang, Fei Xia Performance Comparison of Systematic Methods for Rigorous Definition of Coarse-Grained Sites of Large Biomolecules. Search on Bibsonomy Journal of Chemical Information and Modeling The full citation details ... 2017 DBLP  DOI  BibTeX  RDF
1Berhane Temelso, Joel M. Mabey, Toshiro Kubota, Nana Appiah-Padi, George C. Shields ArbAlign: A Tool for Optimal Alignment of Arbitrarily Ordered Isomers Using the Kuhn-Munkres Algorithm. Search on Bibsonomy Journal of Chemical Information and Modeling The full citation details ... 2017 DBLP  DOI  BibTeX  RDF
1Federico Zahariev, Nuwan De Silva, Mark S. Gordon, Theresa L. Windus, Marilu Dick-Perez ParFit: A Python-Based Object-Oriented Program for Fitting Molecular Mechanics Parameters to ab Initio Data. Search on Bibsonomy Journal of Chemical Information and Modeling The full citation details ... 2017 DBLP  DOI  BibTeX  RDF
1Masaki Matsuoka, Ashutosh Kumar 0001, Muhammad Muddassar, Akihisa Matsuyama, Minoru Yoshida, Kam Y. J. Zhang Discovery of Fungal Denitrification Inhibitors by Targeting Copper Nitrite Reductase from Fusarium oxysporum. Search on Bibsonomy Journal of Chemical Information and Modeling The full citation details ... 2017 DBLP  DOI  BibTeX  RDF
1Fenglei Cao, Joshua D. Deetz, Huai Sun Free Energy-Based Coarse-Grained Force Field for Binary Mixtures of Hydrocarbons, Nitrogen, Oxygen, and Carbon Dioxide. Search on Bibsonomy Journal of Chemical Information and Modeling The full citation details ... 2017 DBLP  DOI  BibTeX  RDF
1Wei Chun Ng, Thong Leng Lim, Tiem Leong Yoon Investigation of Melting Dynamics of Hafnium Clusters. Search on Bibsonomy Journal of Chemical Information and Modeling The full citation details ... 2017 DBLP  DOI  BibTeX  RDF
1Wasinee Khuntawee, Manaschai Kunaseth, Chompoonut Rungnim, Suradej Intagorn, Peter Wolschann, Nawee Kungwan, Thanyada Rungrotmongkol, Supot Hannongbua Comparison of Implicit and Explicit Solvation Models for Iota-Cyclodextrin Conformation Analysis from Replica Exchange Molecular Dynamics. Search on Bibsonomy Journal of Chemical Information and Modeling The full citation details ... 2017 DBLP  DOI  BibTeX  RDF
1Michael Schauperl, Paul Czodrowski, Julian E. Fuchs, Roland G. Huber, Birgit J. Waldner, Maren Podewitz, Christian Kramer, Klaus R. Liedl Binding Pose Flip Explained via Enthalpic and Entropic Contributions. Search on Bibsonomy Journal of Chemical Information and Modeling The full citation details ... 2017 DBLP  DOI  BibTeX  RDF
1Sereina Riniker Molecular Dynamics Fingerprints (MDFP): Machine Learning from MD Data To Predict Free-Energy Differences. Search on Bibsonomy Journal of Chemical Information and Modeling The full citation details ... 2017 DBLP  DOI  BibTeX  RDF
1S. Harikrishna, P. I. Pradeepkumar Probing the Binding Interactions between Chemically Modified siRNAs and Human Argonaute 2 Using Microsecond Molecular Dynamics Simulations. Search on Bibsonomy Journal of Chemical Information and Modeling The full citation details ... 2017 DBLP  DOI  BibTeX  RDF
1Nicolas Bosc, Berthold Wroblowski, Christophe Meyer, Pascal Bonnet Prediction of Protein Kinase-Ligand Interactions through 2.5D Kinochemometrics. Search on Bibsonomy Journal of Chemical Information and Modeling The full citation details ... 2017 DBLP  DOI  BibTeX  RDF
1Qingda Zang, Kamel Mansouri, Antony J. Williams, Richard S. Judson, David G. Allen, Warren M. Casey, Nicole C. Kleinstreuer In Silico Prediction of Physicochemical Properties of Environmental Chemicals Using Molecular Fingerprints and Machine Learning. Search on Bibsonomy Journal of Chemical Information and Modeling The full citation details ... 2017 DBLP  DOI  BibTeX  RDF
1Wei Ye, Tianle Qian, Hao Liu, Ray Luo, Hai-Feng Chen Allosteric Autoinhibition Pathway in Transcription Factor ERG: Dynamics Network and Mutant Experimental Evaluations. Search on Bibsonomy Journal of Chemical Information and Modeling The full citation details ... 2017 DBLP  DOI  BibTeX  RDF
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