Designing a New Diels–Alderase: A Combinatorial, Semirational Approach Including Dynamic Optimization.

JOURNAL ARTICLE published 22 August 2011 in Journal of Chemical Information and Modeling

Authors: Mats Linder | Adam Johannes Johansson | Tjelvar S. G. Olsson | John Liebeschuetz | Tore Brinck

Structural Perspective on the Direct Inhibition Mechanism of EGCG on Mammalian Histidine Decarboxylase and DOPA Decarboxylase

JOURNAL ARTICLE published 23 January 2012 in Journal of Chemical Information and Modeling

Authors: M. Victoria Ruiz-Pérez | Almudena Pino-Ángeles | Miguel A. Medina | Francisca Sánchez-Jiménez | Aurelio A. Moya-García

Three-Dimensional Structure Database of Natural Metabolites (3DMET): A Novel Database of Curated 3D Structures

JOURNAL ARTICLE published 25 March 2013 in Journal of Chemical Information and Modeling

Authors: Miki H. Maeda | Kazumi Kondo

Protein Structure Refinement of CASP Target Proteins Using GNEIMO Torsional Dynamics Method

JOURNAL ARTICLE published 24 February 2014 in Journal of Chemical Information and Modeling

Authors: Adrien B. Larsen | Jeffrey R. Wagner | Abhinandan Jain | Nagarajan Vaidehi

Substructure Mining Using Elaborate Chemical Representation

JOURNAL ARTICLE published 1 March 2006 in Journal of Chemical Information and Modeling

Authors: Jeroen Kazius | Siegfried Nijssen | Joost Kok | Thomas Bäck | Adriaan P. IJzerman

An Improved Approximation to the Estimation of the Critical F Values in Best Subset Regression

JOURNAL ARTICLE published 1 January 2007 in Journal of Chemical Information and Modeling

Authors: David W. Salt | Subhash Ajmani | Ray Crichton | David J. Livingstone

Membrane Switch Hypothesis. 1. Cell Density Influences Lateral Domain Structure of Tumor Cell Membranes

JOURNAL ARTICLE published 1 November 2005 in Journal of Chemical Information and Modeling

Authors: Tilen Koklič | Mateja Pirš | Reiner Zeisig | Zrinka Abramović | Marjeta Šentjurc

Membrane Switch Hypothesis. 2. Domain Structure of Phagocytes in Horses with Recurrent Airway Obstruction

JOURNAL ARTICLE published 1 November 2005 in Journal of Chemical Information and Modeling

Authors: Petra Kramarič | Zlatko Pavlica | Tilen Koklič | Alenka Nemec | Nevenka Kožuh Eržen | Marjeta Šentjurc

Models for Predicting IKKA and IKKB Blockade

JOURNAL ARTICLE published 21 December 2012 in Journal of Chemical Information and Modeling

Authors: Haipeng Hu | James P. Snyder

Temperature Accelerated Sliced Sampling to Probe Ligand Dissociation from Protein

JOURNAL ARTICLE published 28 August 2023 in Journal of Chemical Information and Modeling

Research funded by Science and Engineering Research Board (CRG/2019/001276)

Authors: Shubhandra Tripathi | Nisanth N. Nair

Identifying Metal Binding Sites in Proteins Using Homologous Structures, the MADE Approach

JOURNAL ARTICLE published 28 August 2023 in Journal of Chemical Information and Modeling

Research funded by Javna Agencija za Raziskovalno Dejavnost RS (J1-1715,J1-2471,J1-4398,J1-4414,J3-4497,J3-4498,J7-4638,L2- 3175,L2-4430,P1-0403,P2-0046,P2-0438)

Authors: Vid Ravnik | Marko Jukič | Urban Bren

Retro-Leapfrog and Related Retro Map Operations

JOURNAL ARTICLE published 1 November 2006 in Journal of Chemical Information and Modeling

Authors: Aniela E. Vizitiu | Mircea V. Diudea | Sonja Nikolić | Dušanka Janežič

The Merck Index:  An Encyclopedia of Chemicals, Drugs, and Biologicals, Fourteenth Edition Edited by Maryadele J. O'Neil, Patricia E. Heckelman, Cherie B. Koch, and Kristin J. Roman. Merck & Co., Inc.:  Whitehouse Station, New Jersey, 2006. xiv + 1756 pp. + tables and indexes; includes CD and Internet access. ISBN 978-0-911910-00-1. Hardcover. U.S. $125.00.

JOURNAL ARTICLE published 1 March 2007 in Journal of Chemical Information and Modeling

Authors: Robert E. Buntrock

Virtual Screening of Abl Inhibitors from Large Compound Libraries by Support Vector Machines

JOURNAL ARTICLE published 28 September 2009 in Journal of Chemical Information and Modeling

Authors: X. H. Liu | X. H. Ma | C. Y. Tan | Y. Y. Jiang | M. L. Go | B. C. Low | Y. Z. Chen

On the Dependence of a Characterization of Proteomics Maps on the Number of Protein Spots Considered

JOURNAL ARTICLE published 1 January 2006 in Journal of Chemical Information and Modeling

Authors: Milan Randić | Frank A. Witzmann | Varshna Kodali | Subhash C. Basak

Molecular Insights into 14-Membered Macrolides Using the MM-PBSA Method

JOURNAL ARTICLE published 22 June 2009 in Journal of Chemical Information and Modeling

Authors: Wai Keat Yam | Habibah A. Wahab

Data-Driven Prediction of Configurational Stability of Molecule-Adsorbed Heterogeneous Catalysts

JOURNAL ARTICLE published 9 October 2023 in Journal of Chemical Information and Modeling

Research funded by Korea Research Institute of Chemical Technology (KK2351-10)

Authors: Juhwan Noh | Hyunju Chang

EMBM − A New Enzyme Mechanism-Based Method for Rational Design of Chemical Sites of Covalent Inhibitors

JOURNAL ARTICLE published 27 December 2010 in Journal of Chemical Information and Modeling

Authors: Tamar Traube | Subramaniam Vijayakumar | Michal Hirsch | Neta Uritsky | Michael Shokhen | Amnon Albeck

Efficient Calculation of Molecular Properties from Simulation Using Kernel Molecular Dynamics

JOURNAL ARTICLE published 1 August 2008 in Journal of Chemical Information and Modeling

Authors: W. Michael Brown | Ariella Sasson | Donald R. Bellew | Lucy A. Hunsaker | Shawn Martin | Andrei Leitao | Lorraine M. Deck | David L. Vander Jagt | Tudor I. Oprea

A Dominant Factor for Structural Classification of Protein Crystals

JOURNAL ARTICLE published 24 August 2015 in Journal of Chemical Information and Modeling

Authors: Fei Qi | Satoshi Fudo | Saburo Neya | Tyuji Hoshino