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There are 84668 results for: content related to: An Advanced Group Contribution Method for High-Dimensional, Sparse Data Sets

  1. 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 

    Article first published online : 14 MAY 2010, DOI: 10.1002/minf.201000001

  2. 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

    Article first published online : 3 JUN 2013, DOI: 10.1002/minf.201200133

  3. 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

    Article first published online : 12 JUL 2011, DOI: 10.1002/minf.201000173

  4. 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

    Article first published online : 12 MAY 2014, DOI: 10.1002/minf.201300173

  5. From Molecular Docking to 3D-Quantitative Structure-Activity Relationships (3D-QSAR): Insights into the Binding Mode of 5-Lipoxygenase Inhibitors

    Molecular Informatics

    Volume 31, Issue 2, February 2012, Pages: 123–134, Gokcen Eren, Antonio Macchiarulo and Erden Banoglu

    Article first published online : 20 JAN 2012, DOI: 10.1002/minf.201100101

  6. 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

    Article first published online : 23 AUG 2012, DOI: 10.1002/minf.201100123

  7. A Novel QSPR Model for Prediction of Gas to Dimethyl Sulfoxide Solvation Enthalpy of Organic Compounds Based on Support Vector Machine

    Molecular Informatics

    Volume 31, Issue 5, May 2012, Pages: 385–397, Hassan Golmohammadi, Zahra Dashtbozorgi and William E. Acree Jr.

    Article first published online : 30 APR 2012, DOI: 10.1002/minf.201200007

  8. You have free access to this content
    Alkylphosphocholines as Promising Antitumor Agents: Exploring the Role of Structural Features on the Hemolytic Potential

    Molecular Informatics

    Volume 33, Issue 1, January 2014, Pages: 53–64, Matheus Malta de Sá, Kerly Fernanda Mesquita Pasqualoto, Silvestre Massimo Modestia and Carlota O. Rangel-Yagui

    Article first published online : 31 OCT 2013, DOI: 10.1002/minf.201300124

  9. Identifying Novel Type ZBGs and Nonhydroxamate HDAC Inhibitors Through a SVM Based Virtual Screening Approach

    Molecular Informatics

    Volume 29, Issue 5, May 17, 2010, Pages: 407–420, X. H. Liu, H. Y. Song, J. X. Zhang, B. C. Han, X. N. Wei, X. H. Ma, W. K. Cui and Y. Z. Chen

    Article first published online : 17 MAY 2010, DOI: 10.1002/minf.200900014

  10. Key Structural Features of Azanaphthoquinone Annelated Pyrrole Derivative as Anticancer Agents Based on the Rational Drug Design Approaches

    Molecular Informatics

    Volume 32, Issue 5-6, June 2013, Pages: 541–554, Pharit Kamsri, Auradee Punkvang, Nipawan Pongprom, Apinya Srisupan, Patchreenart Saparpakorn, Supa Hannongbua, Peter Wolschann and Pornpan Pungpo

    Article first published online : 11 JUN 2013, DOI: 10.1002/minf.201200132

  11. 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

    Article first published online : 12 MAR 2012, DOI: 10.1002/minf.201100102

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    ‘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

    Article first published online : 2 SEP 2014, DOI: 10.1002/minf.201400036

  13. Prioritizing Hits with Appropriate Trade-Offs Between HIV-1 Reverse Transcriptase Inhibitory Efficacy and MT4 Blood Cells Toxicity Through Desirability-Based Multiobjective Optimization and Ranking

    Molecular Informatics

    Volume 29, Issue 4, April 12, 2010, Pages: 303–321, Maykel Cruz-Monteagudo, Hai PhamThe, M. Natalia D. S. Cordeiro and Fernanda Borges

    Article first published online : 14 APR 2010, DOI: 10.1002/minf.200900047

  14. Prediction of Bovine Serum Albumin-Water Partition Coefficients of a Wide Variety of Neutral Organic Compounds by Means of Support Vector Machine

    Molecular Informatics

    Volume 31, Issue 11-12, December 2012, Pages: 867–878, Hassan Golmohammadi, Zahra Dashtbozorgi and William E. Acree Jr.

    Article first published online : 30 NOV 2012, DOI: 10.1002/minf.201200091

  15. Quantitative Structure-Activity Relationship Analysis and a Combined Ligand-Based/Structure-Based Virtual Screening Study for Glycogen Synthase Kinase-3

    Molecular Informatics

    Volume 33, Issue 9, September 2014, Pages: 627–640, Gang Fu, Sheng Liu, Xiaofei Nan, Olivia R. Dale, Zhendong Zhao, Yixin Chen, Dawn E. Wilkins, Susan P. Manly, Stephen J. Cutler and Robert J. Doerksen

    Article first published online : 2 SEP 2014, DOI: 10.1002/minf.201400045

  16. Pharmacophore Modeling, Ensemble Docking, Virtual Screening, and Biological Evaluation on Glycogen Synthase Kinase-3β

    Molecular Informatics

    Volume 33, Issue 9, September 2014, Pages: 610–626, Gang Fu, Prasanna Sivaprakasam, Olivia R. Dale, Susan P. Manly, Stephen J. Cutler and Robert J. Doerksen

    Article first published online : 2 SEP 2014, DOI: 10.1002/minf.201400044

  17. In Silico Models to Discriminate Compounds Inducing and Noninducing Toxic Myopathy

    Molecular Informatics

    Volume 31, Issue 1, January 2012, Pages: 27–39, Xiaoying Hu and Aixia Yan

    Article first published online : 20 DEC 2011, DOI: 10.1002/minf.201100067

  18. Probability Based hERG Blocker Classifiers

    Molecular Informatics

    Volume 31, Issue 9, September 2012, Pages: 679–685, Zhi Wang, Hamse Y. Mussa, Robert Lowe, Robert C. Glen and Aixia Yan

    Article first published online : 7 SEP 2012, DOI: 10.1002/minf.201200011

  19. Development of Monopole Interaction Models for Ionic Compounds. Part I: Estimation of Aqueous Henry’s Law Constants for Ions and Gas Phase pKa Values for Acidic Compounds

    Molecular Informatics

    Volume 33, Issue 2, February 2014, Pages: 92–103, S. H. Hilal, A. N. Saravanaraj and L. A. Carreira

    Article first published online : 6 FEB 2014, DOI: 10.1002/minf.201300092

  20. A Novel Strategy of Structural Similarity Based Consensus Modeling

    Molecular Informatics

    Volume 32, Issue 7, July 2013, Pages: 599–608, Beilei Lei, Jiazhong Li and Xiaojun Yao

    Article first published online : 1 JUL 2013, DOI: 10.1002/minf.201200170