| Title |
Computer-aided drug discovery research at a global contract research organization
|
|---|---|
| Published in |
Perspectives in Drug Discovery and Design, November 2016
|
| DOI | 10.1007/s10822-016-9991-3 |
| Pubmed ID | |
| Authors |
Douglas B. Kitchen |
| Abstract |
Computer-aided drug discovery started at Albany Molecular Research, Inc in 1997. Over nearly 20 years the role of cheminformatics and computational chemistry has grown throughout the pharmaceutical industry and at AMRI. This paper will describe the infrastructure and roles of CADD throughout drug discovery and some of the lessons learned regarding the success of several methods. Various contributions provided by computational chemistry and cheminformatics in chemical library design, hit triage, hit-to-lead and lead optimization are discussed. Some frequently used computational chemistry techniques are described. The ways in which they may contribute to discovery projects are presented based on a few examples from recent publications. |
Mendeley readers
The data shown below were compiled from readership statistics for 32 Mendeley readers of this research output. Click here to see the associated Mendeley record.
Geographical breakdown
| Country | Count | As % |
|---|---|---|
| United States | 1 | 3% |
| Unknown | 31 | 97% |
Demographic breakdown
| Readers by professional status | Count | As % |
|---|---|---|
| Researcher | 10 | 31% |
| Student > Ph. D. Student | 6 | 19% |
| Student > Bachelor | 3 | 9% |
| Other | 2 | 6% |
| Unspecified | 1 | 3% |
| Other | 3 | 9% |
| Unknown | 7 | 22% |
| Readers by discipline | Count | As % |
|---|---|---|
| Chemistry | 10 | 31% |
| Pharmacology, Toxicology and Pharmaceutical Science | 5 | 16% |
| Biochemistry, Genetics and Molecular Biology | 3 | 9% |
| Agricultural and Biological Sciences | 3 | 9% |
| Computer Science | 2 | 6% |
| Other | 1 | 3% |
| Unknown | 8 | 25% |