Efficient Substructure Searching of Large Chemical Libraries: The ABCD Chemical Cartridge

• Published in: Journal of chemical information and modeling Vol. 51; no. 12; pp. 3113 - 3130
• Main Authors: Agrafiotis, Dimitris K, Lobanov, Victor S, Shemanarev, Maxim, Rassokhin, Dmitrii N, Izrailev, Sergei, Jaeger, Edward P, Alex, Simson, Farnum, Michael
• Format: Journal Article
• Language: English
• Published: Washington, DC American Chemical Society 27.12.2011
• Subjects: Algorithms; Applied sciences; Atoms & subatomic particles; Biological and medical sciences; Chemical Information; Computer science; control theory; systems; Databases, Factual; Drug Discovery - economics; Exact sciences and technology; General pharmacology; Informatics - economics; Informatics - methods; Information management; Information retrieval. Graph; Information systems. Data bases; Medical sciences; Memory organisation. Data processing; Molecules; Pharmaceutical technology. Pharmaceutical industry; Pharmacology. Drug treatments; R&D; Research & development; Small Molecule Libraries - chemistry; Software; Theoretical computing; Time Factors; Capability index; Isomorphic graph; Acceptance; Database query; Relational database; Algorithmics; Very large databases; Experimental study; SQL; Screening; File structure; Pattern classification; Management information systems; Database; Problem solving; Cost estimation; Pharmaceutical industry; Oracle; Chemical system; User need; Indexing

Efficient substructure searching is a key requirement for any chemical information management system. In this paper, we describe the substructure search capabilities of ABCD, an integrated drug discovery informatics platform developed at Johnson & Johnson Pharmaceutical Research & Developmen...