We have therefore prepared a library of 727,842 molecules, each with 3D structure, using catalogs of compounds from vendors (the size of this library continues to grow). Specific topics include the representation and computer-based searching of chemical databases.Ībstract: A critical barrier to entry into structure-based virtual screening is the lack of a suitable, easy to access database of purchasable compounds. The Journal of Chemical Information and Modeling publishes papers reporting new methodology and/or important applications in the fields of chemical informatics and molecular modeling. Specific topics include the representation and computer-based searching of chemical databases, molecular modeling, computer-aided molecular design of new materials, catalysts, or ligands, development of new computational methods or efficient algorithms for chemical software, and biopharmaceutical chemistry including analyses of biological activity and other issues related to drug discovery.Īstute chemists, computer scientists, and information specialists look to this monthly’s insightful research studies, programming innovations, and software and book reviews to keep current with advances in this integral, multidisciplinary field.
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