Chemoinformatics screening

Kolb P, Ferreira RS, Irwin JJ, Shoichet BK (2009) Docking and chemoinformatic screens... 

Hann MM, Leach AR, Green DVS. Computational chemistry, molecular complexity and screening set design. In Oprea TI, editor, Chemoinformatics in drug discovery, Weinheim, Wiley-VCH, 2004 43-57. 

Once the initial diversity fetish had run its course and management realized that it was inefficient to attempt to span the entirety of chemical space in search of drugs, more rational approaches based on chemoinformatics were developed to design combinatorial libraries and select candidates for screening on the basis of properties that have proven to be associated with successful therapeutics in the past. 

Rarey, M., Lemmen, C., and Matter, H. Algorithmic engines in virtual screening. In Chemoinformatics in Drug Discovery, Oprea, T.l. (Ed.). Wiley-VCH, Weinheim, 2004, 59-115. 

The SOSA approach can be enhanced by virtual screening methods which use reference compound sets and molecular descriptors together with advanced chemoinformatics methods to compare and rank the similarity of considered candidate molecules. 

The fast growing amount of molecular information related to small molecule interactions with biological systems, generated in both academic and industrial screening centers, requires the design of molecular information systems which integrate bio- and chemoinformatics... 

The group of Prof Peter Willett from the University of Sheffield summarizes in Chapter 6 new chemoinformatics methods for similarity-based virtual screening which based on known active compounds are useful for the identification of new ligands for targets related by conserved molecular recognition. 

Key Words High-throughput screening chemoinformatics NCI dataset. 

As will be briefly discussed in this section, chemoinformatics has been used to aid screening in a number of different ways, including (1) library design,... 

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