Shaping a Screening File for Maximal Lead Discovery Efficiency and Effectiveness: Elimination of Molecular Redundancy
High Throughput Screening (HTS) is a successful strategy for finding hits and leads that have the opportunity to be converted into drugs. In this paper we highlight novel computational methods used to select compounds to build a new screening file at Pfizer and the analytical methods we used to asse...
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| Veröffentlicht in: | Journal of chemical information and modeling 2012-11, Vol.52 (11), p.2937-2949 |
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| container_issue | 11 |
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| container_title | Journal of chemical information and modeling |
| container_volume | 52 |
| creator | Bakken, Gregory A Bell, Andrew S Boehm, Markus Everett, Jeremy R Gonzales, Rosalia Hepworth, David Klug-McLeod, Jacquelyn L Lanfear, Jeremy Loesel, Jens Mathias, John Wood, Terence P |
| description | High Throughput Screening (HTS) is a successful strategy for finding hits and leads that have the opportunity to be converted into drugs. In this paper we highlight novel computational methods used to select compounds to build a new screening file at Pfizer and the analytical methods we used to assess their quality. We also introduce the novel concept of molecular redundancy to help decide on the density of compounds required in any region of chemical space in order to be confident of running successful HTS campaigns. |
| doi_str_mv | 10.1021/ci300372a |
| format | Article |
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| subjects | Algorithms Biological and medical sciences Chemical compounds Chemicals Chemistry Computer Simulation Drug Design Drug Discovery Drugs Exact sciences and technology General and physical chemistry General pharmacology General. Nomenclature, chemical documentation, computer chemistry Medical sciences Models, Molecular Molecules Pharmaceutical technology. Pharmaceutical industry Pharmacology. Drug treatments Probability Quantitative Structure-Activity Relationship Small Molecule Libraries - chemistry Theory of reactions, general kinetics. Catalysis. Nomenclature, chemical documentation, computer chemistry |
| title | Shaping a Screening File for Maximal Lead Discovery Efficiency and Effectiveness: Elimination of Molecular Redundancy |
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