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Title of Journal: J Comput Aided Mol Des

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Abbravation: Journal of Computer-Aided Molecular Design

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Springer International Publishing

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10.1016/0022-2828(91)91659-f

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1573-4951

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Statistics in molecular modeling a summary

Authors: Anthony Nicholls
Publish Date: 2016/03/21
Volume: 30, Issue: 4, Pages: 279-280
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Abstract

This series inspired by the 2013 Gordon Conference on Computer Aided Drug Design comes to a close this month It has seen a variety of articles each attempting to present aspects of the diverse field of statistics relevant to our discipline the modeling of molecules for drug discovery and improvement There is no doubt that in the wider world even since this series began the provenance of statistics has continued to broaden and deepen As our world becomes ever more connected and datarich the need to understand that data to make sense of it only grows New and successful companies such as Google see the understanding of patterns in vast stores of data as their key aptitude 1 while a venerable one IBM has set a new course guided by the success of its data inference engine Watson 2 There can be no doubt that this trend will engulf drug design as it does the rest of industry What is known as molecular modeling will change just as biochemists become molecular

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Other Papers In This Journal:
  1. Ligand design by a combinatorial approach based on modeling and experiment: application to HLA-DR4
  2. Dependency of ligand free energy landscapes on charge parameters and solvent models
  3. QSPR modeling of UV absorption intensities
  4. Reflections on the past 25 years
  5. Blowing a breath of fresh share on data
  6. Design and characterization of an engineered gp41 protein from human immunodeficiency virus-1 as a tool for drug discovery
  7. In memoriam Professor Corwin Hansch: birth pangs of QSAR before 1961
  8. Alignment-independent technique for 3D QSAR analysis
  9. Rapid discovery of inhibitors of Toxoplasma gondii using hybrid structure-based computational approach
  10. On the active site of mononuclear B1 metallo β-lactamases: a computational study
  11. Design, synthesis and experimental validation of novel potential chemopreventive agents using random forest and support vector machine binary classifiers
  12. Active site acidic residues and structural analysis of modelled human aromatase: A potential drug target for breast cancer
  13. Conformational studies of immunodominant myelin basic protein 1–11 analogues using NMR and molecular modeling
  14. Evaluation of DOCK 6 as a pose generation and database enrichment tool
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