Search Results

There are 6898 results for: content related to: Digital Filters for Molecular Interaction Field Descriptors

  1. Theoretical Studies on Pyrazolo[3,4-d]pyrimidine Derivatives as Potent Dual c-Src/Abl Inhibitors Using 3D-QSAR and Docking Approaches

    Molecular Informatics

    Volume 33, Issue 3, March 2014, Pages: 183–200, Guo Hua Zeng, Dan Qing Fang, Wen Juan Wu, Ju Ping Wang, Wen Guo Xie, Shao Jie Ma, Jing Heng Wu and Yong Shen

    Version of Record online : 11 MAR 2014, DOI: 10.1002/minf.201300126

  2. Comparative Occupancy Analysis (CoOAn) – A Straightforward and Directly Applicable 3D-QSAR Formalism to Extract Molecular Features Obligatory for Designing Potent Leads

    Molecular Informatics

    Volume 31, Issue 6-7, July 2012, Pages: 431–442, Jitender Verma, Alpeshkumar Malde, Santosh Khedkar and Evans Coutinho

    Version of Record online : 26 JUN 2012, DOI: 10.1002/minf.201100134

  3. Probabilistic Modeling of Conformational Space for 3D Machine Learning Approaches

    Molecular Informatics

    Volume 29, Issue 5, May 17, 2010, Pages: 441–455, Andreas Jahn, Georg Hinselmann, Nikolas Fechner, Carsten Henneges and Andreas Zell

    Version of Record online : 17 MAY 2010, DOI: 10.1002/minf.201000036

  4. 3D-QSAR CoMFA Study to Predict Orientation of Suprahistaprodifens and Phenoprodifens in the Binding-Pocket of Four Histamine H1-Receptor Species

    Molecular Informatics

    Volume 29, Issue 4, April 12, 2010, Pages: 333–341, Andrea Straßer and Hans-Joachim Wittmann

    Version of Record online : 12 APR 2010, DOI: 10.1002/minf.200900036

  5. Discrete Derivatives for Atom-Pairs as a Novel Graph-Theoretical Invariant for Generating New Molecular Descriptors: Orthogonality, Interpretation and QSARs/QSPRs on Benchmark Databases

    Molecular Informatics

    Volume 33, Issue 5, May 2014, Pages: 343–368, Oscar Martínez-Santiago, Reisel Millán-Cabrera, Yovani Marrero-Ponce, Stephen J. Barigye, Yoan Martínez-López, Francisco Torrens and Facundo Pérez-Giménez

    Version of Record online : 12 MAY 2014, DOI: 10.1002/minf.201300173

  6. Constructing and Validating 3D-pharmacophore Models to a Set of MMP-9 Inhibitors for Designing Novel Anti-melanoma Agents

    Molecular Informatics

    Volume 35, Issue 6-7, July 2016, Pages: 238–252, Kely Medeiros Turra, Diogo Pineda Rivelli, Silvia Berlanga de Moraes Barros and Kerly Fernanda Mesquita Pasqualoto

    Version of Record online : 29 APR 2016, DOI: 10.1002/minf.201600004

  7. 3D-QSAR Studies on C24-Monoalkylated Vitamin D3 26,23-Lactones and their C2α-Modified Derivatives with Inhibitory Activity to Vitamin D Receptor

    Molecular Informatics

    Volume 29, Issue 8-9, September 17, 2010, Pages: 621–632, Jinhu Wang, Ke Tang, Qianqian Hou, Xueli Cheng, Lihua Dong, Yongjun Liu and Chengbu Liu

    Version of Record online : 21 SEP 2010, DOI: 10.1002/minf.201000071

  8. Structural Basis of Amino Pyrimidine Derivatives for Inhibitory Activity of PKC-θ: 3D-QSAR and Molecular Docking Studies

    Molecular Informatics

    Volume 31, Issue 9, September 2012, Pages: 659–668, Om Silakari, Sukhvir Chand and Malkeet Singh Bahia

    Version of Record online : 23 AUG 2012, DOI: 10.1002/minf.201100123

  9. Interpretation of QSAR Models Based on Random Forest Methods

    Molecular Informatics

    Volume 30, Issue 6-7, June 2011, Pages: 593–603, Victor E. Kuz'min, Pavel G. Polishchuk, Anatoly G. Artemenko and Sergey A. Andronati

    Version of Record online : 12 JUL 2011, DOI: 10.1002/minf.201000173

  10. Application of Random Forest and Multiple Linear Regression Techniques to QSPR Prediction of an Aqueous Solubility for Military Compounds

    Molecular Informatics

    Volume 29, Issue 5, May 17, 2010, Pages: 394–406, Nikolay A. Kovdienko, Pavel G. Polishchuk, Eugene N. Muratov , Anatoly G. Artemenko, Victor E. Kuz'min, Leonid Gorb, Frances Hill and Jerzy Leszczynski 

    Version of Record online : 14 MAY 2010, DOI: 10.1002/minf.201000001

  11. Predicting Novel Antitumor Agents: 3D-Pharmacophore Mapping of β-N-biaryl Ether Sulfonamide-Based Hydroxamates as Potentially MMP-2 Inhibitors

    Molecular Informatics

    Volume 33, Issue 9, September 2014, Pages: 573–587, Kely Medeiros Turra, Diogo Pineda Rivelli, Silvia Berlanga de Moraes Barros and Kerly Fernanda Mesquita Pasqualoto

    Version of Record online : 26 AUG 2014, DOI: 10.1002/minf.201400073

  12. You have full text access to this OnlineOpen article
    Chemoinformatic Classification Methods and their Applicability Domain

    Molecular Informatics

    Volume 35, Issue 5, May 2016, Pages: 160–180, Miriam Mathea, Waldemar Klingspohn and Knut Baumann

    Version of Record online : 19 FEB 2016, DOI: 10.1002/minf.201501019

  13. Boltzmann-Enhanced Flexible Atom-Pair Kernel with Dynamic Dimension Reduction

    Molecular Informatics

    Volume 30, Issue 4, April 18, 2011, Pages: 307–315, Andreas Jahn, Georg Hinselmann, Lars Rosenbaum, Nikolas Fechner  and Andreas Zell

    Version of Record online : 5 APR 2011, DOI: 10.1002/minf.201000120

  14. Computational Approaches to the Chemical Equilibrium Constant in Protein-ligand Binding

    Molecular Informatics

    Joel José Montalvo-Acosta and Marco Cecchini

    Version of Record online : 24 AUG 2016, DOI: 10.1002/minf.201600052

  15. Ambit-Tautomer: An Open Source Tool for Tautomer Generation

    Molecular Informatics

    Volume 32, Issue 5-6, June 2013, Pages: 481–504, Nikolay T. Kochev, Vesselina H. Paskaleva and Nina Jeliazkova

    Version of Record online : 3 JUN 2013, DOI: 10.1002/minf.201200133

  16. Biomacromolecular 3D-QSAR to Decipher Molecular Herbicide Resistance in Acetohydroxyacid Synthases

    Molecular Informatics

    Volume 32, Issue 2, February 2013, Pages: 139–144, Yinwu He, Congwei Niu, Xin Wen and Zhen Xi

    Version of Record online : 7 FEB 2013, DOI: 10.1002/minf.201200144

  17. CGBVS-DNN: Prediction of Compound-protein Interactions Based on Deep Learning

    Molecular Informatics

    Masatoshi Hamanaka, Kei Taneishi, Hiroaki Iwata, Jun Ye, Jianguo Pei, Jinlong Hou and Yasushi Okuno

    Version of Record online : 12 AUG 2016, DOI: 10.1002/minf.201600045

  18. You have full text access to this OnlineOpen article
    ‘Quasi-Mixture’ Descriptors for QSPR Analysis of Molecular Macroscopic Properties. The Critical Properties of Organic Compounds

    Molecular Informatics

    Volume 33, Issue 10, October 2014, Pages: 647–654, E. Mokshyna, V. I. Nedostup, P. G. Polishchuk and V. E. Kuzmin

    Version of Record online : 2 SEP 2014, DOI: 10.1002/minf.201400036

  19. QSPR Prediction of Lipophilicity for Organic Compounds Using Random Forest Technique on the Basis of Simplex Representation of Molecular Structure

    Molecular Informatics

    Volume 31, Issue 3-4, April 2012, Pages: 273–280, Liudmyla N. Ognichenko, Victor E. Kuz'min, Leonid Gorb, Frances C. Hill, Anatoly G. Artemenko, Pavel G. Polischuk and Jerzy Leszczynski

    Version of Record online : 12 MAR 2012, DOI: 10.1002/minf.201100102

  20. General Purpose Electronegativity Relaxation Charge Models Applied to CoMFA and CoMSIA Study of GSK-3 Inhibitors

    Molecular Informatics

    Volume 30, Issue 2-3, March 14, 2011, Pages: 169–180, Daria A. Tsareva, Dmitry I. Osolodkin, Dmitry A. Shulga, Alexander A. Oliferenko, Sergey A. Pisarev, Vladimir A. Palyulin and Nikolay S. Zefirov

    Version of Record online : 15 FEB 2011, DOI: 10.1002/minf.201000141