Alexey V. Ishchenko, Ph.D.
Affiliations: | 2002 | Harvard University, Cambridge, MA, United States |
Area:
Protein Folding and Design, Molecular Evolution, Drug DiscoveryGoogle:
"Alexey Ishchenko"Mean distance: 8.94 | S | N | B | C | P |
Parents
Sign in to add mentor| Eugene I. Shakhnovich | grad student | 2002 | Harvard | |
| (A knowledge-based scoring function in computational ligand design: Development and experimental application.) | ||||
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Publications
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| Wang J, Ishchenko A, Zhang W, et al. (2022) A highly accurate metadynamics-based Dissociation Free Energy method to calculate protein-protein and protein-ligand binding potencies. Scientific Reports. 12: 2024 |
| Ishchenko A, Liu Z, Lindblom P, et al. (2012) Structure-based design technology contour and its application to the design of renin inhibitors. Journal of Chemical Information and Modeling. 52: 2089-97 |
| Ishchenko AV, Shakhnovich EI. (2002) SMall Molecule Growth 2001 (SMoG2001): an improved knowledge-based scoring function for protein-ligand interactions. Journal of Medicinal Chemistry. 45: 2770-80 |
| Grzybowski BA, Ishchenko AV, Shimada J, et al. (2002) From knowledge-based potentials to combinatorial lead design in silico. Accounts of Chemical Research. 35: 261-9 |
| Grzybowski BA, Ishchenko AV, Kim CY, et al. (2002) Combinatorial computational method gives new picomolar ligands for a known enzyme. Proceedings of the National Academy of Sciences of the United States of America. 99: 1270-3 |
| Shimada J, Ishchenko AV, Shakhnovich EI. (2000) Analysis of knowledge-based protein-ligand potentials using a self-consistent method. Protein Science : a Publication of the Protein Society. 9: 765-75 |
| Grzybowski BA, Ishchenko AV, Dewitte RS, et al. (2000) Development of a knowledge-based potential for crystals of small organic molecules: Calculation of energy surfaces for C=0⋯H-N hydrogen bonds Journal of Physical Chemistry B. 104: 7293-7298 |
| DeWitte RS, Ishchenko AV, Shakhnovich EI. (1997) SMoG: de novo design method based on simple, fast, and accurate free energy estimates. 2. Case studies in molecular design Journal of the American Chemical Society. 119: 4608-4617 |