Integrating computer-based de novo drug design and multidimensional filtering for desirable drugs |
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Institution: | 1. Department of Hematology, Erasmus MC, Rotterdam, The Netherlands;2. Institute of Biomedical Technology, School of Medicine, University of Tampere, 33014 Tampere, Finland;3. PamGene International BV, 5200 BJ ''s-Hertogenbosch, The Netherlands;4. Department of Internal Medicine, Tampere University Hospital, 33520 Tampere, Finland |
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Abstract: | In the pharmaceutical industry today, many of the potent compounds discovered using expensive technologies are eventually rejected because of poor physicochemical or absorption, distribution, metabolism, excretion and toxicology (ADME/Tox) properties. This problem can be addressed by placing fast and accurate computational technologies at the heart of drug discovery. Chemically diverse and potent compounds generated by de novo design algorithms are scored for ADME/Tox properties using rigorously validated statistical models. Every molecule passing through this in silico pipeline is thus associated with a wealth of predicted properties, thereby allowing for rapid assessment to determine which molecule should be further developed. Critical to this idea is a platform that allows for the efficient exchange of in silico and experimental data between all scientists regardless of specialization. By bridging the gap between the in silico and experimental cultures in this fashion, an information-driven, cost-effective drug discovery program can be realized. |
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