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JOURNAL ARTICLE published 1 May 1991 in Journal of Chemical Information and Modeling

https://doi.org/10.1021/ci00002a900 Actions

Faces of Contemporary CryoEM Information and Modeling

JOURNAL ARTICLE published 26 May 2020 in Journal of Chemical Information and Modeling

Authors: Giulia Palermo | Yuji Sugita | Willy Wriggers | Rommie E. Amaro

https://doi.org/10.1021/acs.jcim.0c00481 Actions

Structure-Based Kinase Profiling To Understand the Polypharmacological Behavior of Therapeutic Molecules

JOURNAL ARTICLE published 22 January 2018 in Journal of Chemical Information and Modeling

Research funded by Council of Scientific and Industrial Research (ESC 0103) | Department of Biotechnology , Ministry of Science and Technology (GAP 346) | Department of Science and Technology, Ministry of Science and Technology (GAP 336,GAP 339)

Authors: Devawati Dutta | Ranjita Das | Chhabinath Mandal | Chitra Mandal

https://doi.org/10.1021/acs.jcim.7b00227 Actions

Issue Publication Information

JOURNAL ARTICLE published 25 June 2018 in Journal of Chemical Information and Modeling

https://doi.org/10.1021/civ058i006_1198673 Actions

Correction to “Structural Effects of pH and Deacylation on Surfactant Protein C in an Organic Solvent Mixture: A Constant-pH MD Study”

JOURNAL ARTICLE published 26 January 2015 in Journal of Chemical Information and Modeling

Authors: Catarina A. Carvalheda | Sara R. R. Campos | Miguel Machuqueiro | António M. Baptista

https://doi.org/10.1021/ci5007454 Actions

Issue Publication Information

JOURNAL ARTICLE published 26 September 2016 in Journal of Chemical Information and Modeling

https://doi.org/10.1021/civ056i009_891686 Actions

Lessons Learned over Four Benchmark Exercises from the Community Structure–Activity Resource

JOURNAL ARTICLE published 27 June 2016 in Journal of Chemical Information and Modeling

Research funded by National Institute of General Medical Sciences (U01 GM086873)

Authors: Heather A. Carlson

https://doi.org/10.1021/acs.jcim.6b00182 Actions

Locating Large, Flexible Ligands on Proteins

JOURNAL ARTICLE published 26 February 2018 in Journal of Chemical Information and Modeling

Research funded by Deutsche Forschungsgemeinschaft (CRC 1093)

Authors: Jean-Noël Grad | Alba Gigante | Christoph Wilms | Jan Nikolaj Dybowski | Ludwig Ohl | Christian Ottmann | Carsten Schmuck | Daniel Hoffmann

https://doi.org/10.1021/acs.jcim.7b00413 Actions

Scoring of Side-Chain Packings: An Analysis of Weight Factors and Molecular Dynamics Structures

JOURNAL ARTICLE published 26 February 2018 in Journal of Chemical Information and Modeling

Research funded by Consejo Nacional de Ciencia y Tecnolog?a (219)

Authors: Jose Colbes | Sergio A. Aguila | Carlos A. Brizuela

https://doi.org/10.1021/acs.jcim.7b00679 Actions

Issue Editorial Masthead

JOURNAL ARTICLE published 28 March 2016 in Journal of Chemical Information and Modeling

https://doi.org/10.1021/civ056i003_809493 Actions

Issue Publication Information

JOURNAL ARTICLE published 22 October 2018 in Journal of Chemical Information and Modeling

https://doi.org/10.1021/civ058i010_1228041 Actions

QM/MM Simulations of Amyloid-β 42 Degradation by IDE in the Presence and Absence of ATP

JOURNAL ARTICLE published 26 January 2015 in Journal of Chemical Information and Modeling

Research funded by Fundação de Amparo à Ciência e Tecnologia do Estado de Pernambuco (APQ-14731.06/10)

Authors: Carlos H. B. da Cruz | G. M. Seabra

https://doi.org/10.1021/ci500544c Actions

Conformational Free Energy Modeling of Druglike Molecules by Metadynamics in the WHIM Space

JOURNAL ARTICLE published 26 March 2012 in Journal of Chemical Information and Modeling

Authors: Vojtěch Spiwok | Katarína Hlat-Glembová | Igor Tvaroška | Blanka Králová

https://doi.org/10.1021/ci200623n Actions

Toward the Identification of a Reliable 3D QSAR Pharmacophore Model for the CCK2 Receptor Antagonism

JOURNAL ARTICLE published 25 May 2012 in Journal of Chemical Information and Modeling

Authors: Amit K. Gupta | Kanika Varshney | Anil K. Saxena

https://doi.org/10.1021/ci300094e Actions

Improved Machine Learning Models for Predicting Selective Compounds

JOURNAL ARTICLE published 25 May 2012 in Journal of Chemical Information and Modeling

Authors: Xia Ning | Michael Walters | George Karypis

https://doi.org/10.1021/ci300201j Actions

Computational Screening and Selection of Cyclic Peptide Hairpin Mimetics by Molecular Simulation and Kinetic Network Models

JOURNAL ARTICLE published 27 May 2014 in Journal of Chemical Information and Modeling

Research funded by National Science Foundation (CNS-09-58854)

Authors: Asghar M. Razavi | William M. Wuest | Vincent A. Voelz

https://doi.org/10.1021/ci500102y Actions

Design of a Three-Dimensional Multitarget Activity Landscape

JOURNAL ARTICLE published 26 November 2012 in Journal of Chemical Information and Modeling

Authors: Antonio de la Vega de León | Jürgen Bajorath

https://doi.org/10.1021/ci300444p Actions

Exploring Alternative Strategies for the Identification of Potent Compounds Using Support Vector Machine and Regression Modeling

JOURNAL ARTICLE published 25 March 2019 in Journal of Chemical Information and Modeling

Authors: Tomoyuki Miyao | Kimito Funatsu | Jürgen Bajorath

https://doi.org/10.1021/acs.jcim.8b00584 Actions

All in One: Cavity Detection, Druggability Estimate, Cavity-Based Pharmacophore Perception, and Virtual Screening

JOURNAL ARTICLE published 28 January 2019 in Journal of Chemical Information and Modeling

Authors: Viet-Khoa Tran-Nguyen | Franck Da Silva | Guillaume Bret | Didier Rognan

https://doi.org/10.1021/acs.jcim.8b00684 Actions

SSIPTools: Software and Methodology for Surface Site Interaction Point (SSIP) Approach and Applications

JOURNAL ARTICLE published 22 November 2021 in Journal of Chemical Information and Modeling

Research funded by Engineering and Physical Sciences Research Council (EP/K025627/2,EP/M506485/1)

Authors: Mark D. Driver | Mark J. Williamson | Nicola De Mitri | Teodor Nikolov | Christopher A. Hunter

https://doi.org/10.1021/acs.jcim.1c01006 Actions
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