Chemoinformatics molecular docking

Contents I. Introduction 34 II. Molecular Descriptors and Physicochemical Properties 36 III. Molecular Databases and Chemical Space 37 IV. Chemoinformatics in Food Chemistry 40 V. Examples of Molecular Similarity, Pharmacophore Modeling, Molecular Docking, and QSAR in Food or Food-Related Components 43 A. Molecular similarity 43 B. Pharmacophore model 47 C. QSAR and QSPR 48 D. Molecular docking 49 VI. Concluding Remarks and Perspectives 52 Acknowledgments 53 References 53... 

Chemomformattcs.org This is a norrcorrrmercial website which compiles information on chemoinformatics web resormces arrd provides links to chemoinformatics programs. It also pro ddes datasets for QSAR, QSPR, BBB penetration, CaCOj penneability, etc. There are a total of 44 datasets, which are freely downloadable. It also provides links to molecular sirrrilarity search, online diversity assessment. The datasets are divided according to the rrse irrto binary (active/inactive) datasets, QSAR datasets, QSPR datasets, toxicity datasets, metabolism datasets, permeability datasets, docking datasets, mechanistic datasets, and nrixed/other datasets. 

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