A Practice Tutorial

Other chemical information service providers like Scifinder [36], ChemSpider [37], NIH [38], Beilstein [39], etc. provide their own drawing tools to the users. [Pg.15]

1 Interconversion of Name/SMILES to Structure and Vice Versa [Pg.15]

Chemical names are usually used for documentation and communication purposes. A molecule can have several valid chemical names including computer-generated International Union of Pure and Applied Chemistry (lUPAC) names, traditional name, common name, commercial name, company assigned identifiers. Chemical Abstracts Service (CAS) Registry number, and many other synonyms. It is challenging to generate chemical stractures from the chemical names. In order to communicate effectively, line notations were developed for representing chemical struc- [Pg.15]

File Edit Optiont Object Chemistiv Window Help [Pg.16]

Getting Stmctirre from SMILES using ChemDraw [Pg.17]

A Practice Tutorial Docking Using a Commercial Tool... [Pg.196]

A Practice Tutorial for Predicting Active Site Using SiteMap... [Pg.272]

A Practice Tutorial for Active Site Prediction Using MOE... [Pg.276]

A Practice Tutorial for Homology Modelling Fig. 5.22 Volume of first site... [Pg.285]

A Practice Tutorial for Transition State and Intrinsic Reaction Coordinate Modelling... [Pg.326]

A Practice Tutorial with an Open-source Tool... [Pg.425]

A Practice Tutorial for Protein-Ligand Fingerprint Generation... [Pg.486]

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