Future Medicinal Chemistry, Volume 8, Issue 15 (2016)

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Future Medicinal Chemistry, Volume 8, Issue 15 (2016)

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Foreword

Introduction
Computational Chemistry and Computer-Aided Drug Discovery: Part II
Jürgen Bajorath
Pages: 1799-1800
Published online: 30 Sep 2016
CitationforComputational Chemistry and Computer-Aided Drug Discovery: Part II | Full Text | References | PDF (863.6 KB)
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Editorial

Editorial
Does ‘Big Data’ Exist in Medicinal Chemistry, and If So, How can It Be Harnessed?
Igor V Tetko, Ola Engkvist & Hongming Chen
Pages: 1801-1806
Published online: 15 Sep 2016
First Page PreviewforDoes ‘Big Data’ Exist in Medicinal Chemistry, and If So, How can It Be Harnessed? | Full Text | References | PDF (873.5 KB)
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Ask the Experts

Discussion
Drug Discovery and Development in the Era of Big Data
Jürgen Bajorath, John Overington, Jeremy L Jenkins & Pat Walters
Pages: 1807-1813
Published online: 21 Sep 2016
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Research Article

Article
The Use of Fake Ligands from Computational Solvent Mapping in Ligand and Structure-Based Virtual Screening
David R Hall & Istvan J Enyedy
Pages: 1815-1823
Published online: 15 Sep 2016
AbstractforThe Use of Fake Ligands from Computational Solvent Mapping in Ligand and Structure-Based Virtual Screening | Full Text | References | PDF (2.8 MB)
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Article
Autoqsar: An Automated Machine Learning Tool for Best-Practice Quantitative Structure–Activity Relationship Modeling
Steven L Dixon, Jianxin Duan, Ethan Smith, Christopher D Von Bargen, Woody Sherman & Matthew P Repasky
Pages: 1825-1839
Published online: 19 Sep 2016
AbstractforAutoqsar: An Automated Machine Learning Tool for Best-Practice Quantitative Structure–Activity Relationship Modeling | Full Text | References | PDF (2.3 MB) | Supplemental
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Article
Computer-Aided Discovery of New Fgfr-1 Inhibitors Followed by In Vitro Validation
Shada J Alabed, Mohammad Khanfar & Mutasem O Taha
Pages: 1841-1869
Published online: 19 Sep 2016
AbstractforComputer-Aided Discovery of New Fgfr-1 Inhibitors Followed by In Vitro Validation | Full Text | References | PDF (8.5 MB) | Supplemental
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Article
Comparing Atom-Based with Residue-Based Descriptors in Predicting Binding Site Similarity: Do Backbone Atoms Matter?
Noé Sturm, Didier Rognan, Ronald J Quinn & Esther Kellenberger
Pages: 1871-1885
Published online: 15 Sep 2016
AbstractforComparing Atom-Based with Residue-Based Descriptors in Predicting Binding Site Similarity: Do Backbone Atoms Matter? | Full Text | References | PDF (2.6 MB) | Supplemental
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Review

Review Article
Exploiting Computationally Derived Out-Of-The-Box Protein Conformations for Drug Design
Fabiana Caporuscio & Giulio Rastelli
Pages: 1887-1897
Published online: 15 Sep 2016
AbstractforExploiting Computationally Derived Out-Of-The-Box Protein Conformations for Drug Design | Full Text | References | PDF (3.5 MB)
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