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Publication search results
found 284 matches
- 2017
- Pragati 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. J. Chem. Inf. Model. 57(4): 815-825 (2017) - Matteo Aldeghi, Michael J. Bodkin, Stefan Knapp, Philip C. Biggin:
Statistical Analysis on the Performance of Molecular Mechanics Poisson-Boltzmann Surface Area versus Absolute Binding Free Energy Calculations: Bromodomains as a Case Study. J. Chem. Inf. Model. 57(9): 2203-2221 (2017) - Courtney Aldrich, Carolyn R. 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. J. Chem. Inf. Model. 57(3): 387-390 (2017) - Hiba Alogheli, Gustav Olanders, Wesley Schaal, Peter Brandt, Anders Karlén:
Docking of Macrocycles: Comparing Rigid and Flexible Docking in Glide. J. Chem. Inf. Model. 57(2): 190-202 (2017) - Ruth I. J. Amos, Eva Tyteca, Mohammad Talebi, Paul R. Haddad, Roman Szucs, John W. Dolan, Christopher A. Pohl:
Benchmarking of Computational Methods for Creation of Retention Models in Quantitative Structure-Retention Relationships Studies. J. Chem. Inf. Model. 57(11): 2754-2762 (2017) - Zoltan Antal, Janos Szoverfi, Szilard N. Fejer:
Predicting the Initial Steps of Salt-Stable Cowpea Chlorotic Mottle Virus Capsid Assembly with Atomistic Force Fields. J. Chem. Inf. Model. 57(4): 910-917 (2017) - Melanie L. Aprahamian, Svetlana B. Tikunova, Morgan V. Price, Andres F. Cuesta, Jonathan P. Davis, Steffen Lindert:
Successful Identification of Cardiac Troponin Calcium Sensitizers Using a Combination of Virtual Screening and ROC Analysis of Known Troponin C Binders. J. Chem. Inf. Model. 57(12): 3056-3069 (2017) - Juan 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. J. Chem. Inf. Model. 57(4): 846-863 (2017) - Jeremy R. Ash, Denis Fourches:
Characterizing the Chemical Space of ERK2 Kinase Inhibitors Using Descriptors Computed from Molecular Dynamics Trajectories. J. Chem. Inf. Model. 57(6): 1286-1299 (2017) - Stephanie K. Ashenden, Thierry Kogej, Ola Engkvist, Andreas Bender:
Innovation in Small-Molecule-Druggable Chemical Space: Where are the Initial Modulators of New Targets Published? J. Chem. Inf. Model. 57(11): 2741-2753 (2017) - Mahendra Awale, Daniel Probst, Jean-Louis Reymond:
WebMolCS: A Web-Based Interface for Visualizing Molecules in Three-Dimensional Chemical Spaces. J. Chem. Inf. Model. 57(4): 643-649 (2017) - Cory M. Ayres, Timothy P. Riley, Steven A. Corcelli, Brian M. Baker:
Modeling Sequence-Dependent Peptide Fluctuations in Immunologic Recognition. J. Chem. Inf. Model. 57(8): 1990-1998 (2017) - Zhengya 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. J. Chem. Inf. Model. 57(4): 835-845 (2017) - Fuqiang 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. J. Chem. Inf. Model. 57(5): 1018-1028 (2017) - Luca Belmonte, Sheref S. Mansy:
Patterns of Ligands Coordinated to Metallocofactors Extracted from the Protein Data Bank. J. Chem. Inf. Model. 57(12): 3162-3171 (2017) - Ido 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. J. Chem. Inf. Model. 57(2): 170-189 (2017) - Esben Jannik Bjerrum, Jan H. Jensen, Jakob L. Tolborg:
pICalculax: Improved Prediction of Isoelectric Point for Modified Peptides. J. Chem. Inf. Model. 57(8): 1723-1727 (2017) - Silvia Bonomo, Flemming Steen Jørgensen, Lars Olsen:
Mechanism of Cytochrome P450 17A1-Catalyzed Hydroxylase and Lyase Reactions. J. Chem. Inf. Model. 57(5): 1123-1133 (2017) - Gabriela L. Borosky:
Quantum-Mechanical Study on the Catalytic Mechanism of Alkaline Phosphatases. J. Chem. Inf. Model. 57(3): 540-549 (2017) - Nicolas Bosc, Mélaine A. Kuenemann, Jérôme Bécot, Marek Vavrusa, Adrien H. Cerdan, Olivier Sperandio:
Privileged Substructures to Modulate Protein-Protein Interactions. J. Chem. Inf. Model. 57(10): 2448-2462 (2017) - Nicolas Bosc, Berthold Wroblowski, Christophe Meyer, Pascal Bonnet:
Prediction of Protein Kinase-Ligand Interactions through 2.5D Kinochemometrics. J. Chem. Inf. Model. 57(1): 93-101 (2017) - Rodolpho 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. J. Chem. Inf. Model. 57(5): 1013-1017 (2017) - Kyle V. Butler, Ian A. Macdonald, Nathaniel A. Hathaway, Jian Jin:
Report and Application of a Tool Compound Data Set. J. Chem. Inf. Model. 57(11): 2699-2706 (2017) - Haiyan Cai, Ting Wang, Zhuo Yang, Zhijian Xu, Guimin Wang, He-Yao Wang, Weiliang Zhu, Kaixian Chen:
Combined Virtual Screening and Substructure Search for Discovery of Novel FABP4 Inhibitors. J. Chem. Inf. Model. 57(9): 2329-2335 (2017) - Donatella 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. J. Chem. Inf. Model. 57(2): 159-169 (2017) - Donatella Callegari, Alessio Lodola, Daniele Pala, Silvia Rivara, Marco Mor, Andrea Rizzi, Anna Maria Capelli:
Correction to Metadynamics Simulations Distinguish Short- and Long-Residence-Time Inhibitors of Cyclin-Dependent Kinase 8. J. Chem. Inf. Model. 57(2): 386 (2017) - Fenglei Cao, Joshua D. Deetz, Huai Sun:
Free Energy-Based Coarse-Grained Force Field for Binary Mixtures of Hydrocarbons, Nitrogen, Oxygen, and Carbon Dioxide. J. Chem. Inf. Model. 57(1): 50-59 (2017) - Riccardo Capelli, Filippo Marchetti, Guido Tiana, Giorgio Colombo:
SAGE: A Fast Computational Tool for Linear Epitope Grafting onto a Foreign Protein Scaffold. J. Chem. Inf. Model. 57(1): 6-10 (2017) - Stephen 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. J. Chem. Inf. Model. 57(2): 105-108 (2017) - Stephen J. Capuzzi, Eugene N. Muratov, Alexander Tropsha:
Phantom PAINS: Problems with the Utility of Alerts for Pan-Assay INterference CompoundS. J. Chem. Inf. Model. 57(3): 417-427 (2017)
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