A new method for predicting binding affinity in computer-aided drug design
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ID: 296460
1994
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Abstract
A new semi–empirical method for calculating free energies of binding from molecular dynamics (MD) simulations is presented. It is based on standard thermodynamic cycles and on a linear approximation of polar and non–polar free energy contributions from the corresponding MD averages. The method is tested on a set of endothiapepsin inhibitors and found to give accurate results both for absolute as well as relative free energies.
| Reference Key |
openalex_W1573009101
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|---|---|
| Authors | Johan Åqvist, Carmen Medina, Jan-Erik Samuelsson |
| Journal | Protein Engineering Design and Selection |
| Year | 1994 |
| DOI |
10.1093/protein/7.3.385
|
| URL | |
| Keywords | Keywords not found |
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