Predictions of Ligand Selectivity from Absolute Binding Free Energy Calculations

Author:

Aldeghi Matteo1ORCID,Heifetz Alexander2,Bodkin Michael J.2,Knapp Stefan345,Biggin Philip C.1ORCID

Affiliation:

1. Structural Bioinformatics and Computational Biochemistry, Department of Biochemistry, University of Oxford, South Parks Road, Oxford OX1 3QU, U.K.

2. Evotec (U.K.) Ltd., 114 Innovation Drive, Milton Park, Abingdon, Oxfordshire OX14 4RZ, U.K.

3. Structural Genomics Consortium, Nuffield Department of Clinical Medicine, University of Oxford, Old Road Campus Research Building, Roosevelt Drive, Oxford OX3 7DQ, U.K.

4. Target Discovery Institute, Nuffield Department of Clinical Medicine, University of Oxford, Roosevelt Drive, Oxford OX3 7BN, U.K.

5. Institute for Pharmaceutical Chemistry, Goethe University Frankfurt, 60438 Frankfurt, Germany

Funder

Engineering and Physical Sciences Research Council

Wellcome Trust

Structural Genomics Consortium

Evotec AG

Publisher

American Chemical Society (ACS)

Subject

Colloid and Surface Chemistry,Biochemistry,General Chemistry,Catalysis

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