Title |
Collaborating to improve the use of free-energy and other quantitative methods in drug discovery
|
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Published in |
Perspectives in Drug Discovery and Design, December 2016
|
DOI | 10.1007/s10822-016-9996-y |
Pubmed ID | |
Authors |
Bradley Sherborne, Veerabahu Shanmugasundaram, Alan C. Cheng, Clara D. Christ, Renee L. DesJarlais, Jose S. Duca, Richard A. Lewis, Deborah A. Loughney, Eric S. Manas, Georgia B. McGaughey, Catherine E. Peishoff, Herman van Vlijmen |
Abstract |
In May and August, 2016, several pharmaceutical companies convened to discuss and compare experiences with Free Energy Perturbation (FEP). This unusual synchronization of interest was prompted by Schrödinger's FEP+ implementation and offered the opportunity to share fresh studies with FEP and enable broader discussions on the topic. This article summarizes key conclusions of the meetings, including a path forward of actions for this group to aid the accelerated evaluation, application and development of free energy and related quantitative, structure-based design methods. |
X Demographics
Geographical breakdown
Country | Count | As % |
---|---|---|
United States | 9 | 36% |
France | 3 | 12% |
Mexico | 2 | 8% |
United Kingdom | 2 | 8% |
Switzerland | 1 | 4% |
Chile | 1 | 4% |
Sweden | 1 | 4% |
Spain | 1 | 4% |
Unknown | 5 | 20% |
Demographic breakdown
Type | Count | As % |
---|---|---|
Scientists | 13 | 52% |
Members of the public | 11 | 44% |
Practitioners (doctors, other healthcare professionals) | 1 | 4% |
Mendeley readers
Geographical breakdown
Country | Count | As % |
---|---|---|
United States | 2 | 5% |
Unknown | 42 | 95% |
Demographic breakdown
Readers by professional status | Count | As % |
---|---|---|
Researcher | 14 | 32% |
Student > Ph. D. Student | 8 | 18% |
Student > Bachelor | 4 | 9% |
Professor | 2 | 5% |
Student > Master | 2 | 5% |
Other | 5 | 11% |
Unknown | 9 | 20% |
Readers by discipline | Count | As % |
---|---|---|
Chemistry | 18 | 41% |
Biochemistry, Genetics and Molecular Biology | 3 | 7% |
Engineering | 3 | 7% |
Physics and Astronomy | 2 | 5% |
Mathematics | 1 | 2% |
Other | 7 | 16% |
Unknown | 10 | 23% |