Computational Chemistry in the Pharmaceutical Industry: From Childhood to Adolescence

ChemMedChem

Volumn 10, Issue 12, 2015, Pages 1958-1962

  Hillisch, Alexander ^a   Heinrich, Nikolaus ^a   Wild, Hanno ^a  

^a BAYER PHARMA AG   (Germany)

Author keywords

computational chemistry; de novo design; drug discovery; in silico ADMET; organizational aspects; pharmaceutical industry; structure based design; virtual screening

Indexed keywords

PROTEIN; WATER; LIGAND;

BINDING AFFINITY; CELL MEMBRANE PERMEABILITY; COMPUTATIONAL CHEMISTRY; COMPUTER AIDED DESIGN; CRYSTAL STRUCTURE; DRUG DESIGN; DRUG INDUSTRY; DRUG SCREENING; EXPECTATION; INTERPERSONAL COMMUNICATION; LIPOPHILICITY; MEDICINAL CHEMISTRY; PHARMACOPHORE; PHYSICAL CHEMISTRY; PRIORITY JOURNAL; PROTEIN BINDING; PROTEIN CONFORMATION; PROTEIN INTERACTION; PROTEIN STRUCTURE; RESPONSIBILITY; REVIEW; SIMULATION; VIRTUAL REALITY; BIOLOGY; CHEMISTRY; FACTUAL DATABASE; HIGH THROUGHPUT SCREENING; METABOLISM;

COMPUTATIONAL BIOLOGY; DATABASES, FACTUAL; DRUG DESIGN; DRUG INDUSTRY; HIGH-THROUGHPUT SCREENING ASSAYS; LIGANDS; PROTEINS;

EID: 84951573658     PISSN: 18607179     EISSN: 18607187     Source Type: Journal    
DOI: 10.1002/cmdc.201500346     Document Type: Review

References (19)

1. S. F. Boys, Proc. R. Soc. London Ser. A 1950, 200, 542-554.
2. The Nobel Prize in Chemistry 1998: Walter Kohn, John Pople, www.nobelprize.org/nobel-prizes/chemistry/laureates/1998/;
3. The Nobel Prize in Chemistry 2013: Martin Karplus, Michael Levitt, Arieh Warshel, www.nobelprize.org/nobel-prizes/chemistry/laureates/2013/.
4. U. Lücking, R. Jautelat, M. Krüger, T. Brumby, P. Lienau, M. Schäfer, H. Briem, J. Schulze, A. Hillisch, A. Reichel, A. M. Wengner, G. Siemeister, ChemMedChem 2013, 8, 1067-1085;
5. L. Bärfacker, A. Kuhl, A. Hillisch, R. Grosser, S. Figueroa-Perez, H. Heckroth, A. Nitsche, J. K. Erguden, H. Gielen-Haertwig, K. H. Schlemmer, J. Mittendorf, H. Paulsen, J. Platzek, P. Kolkhof, ChemMedChem 2012, 7, 1385-1403;
6. F. vonNussbaum, V. M. Li, S. Allerheiligen, S. Anlauf, L. Bärfacker, M. Bechem, M. Delbeck, M. F. Fitzgerald, M. Gerisch, H. Gielen-Haertwig, H. Haning, D. Karthaus, D. Lang, K. Lustig, D. Meibom, J. Mittendorf, U. Rosentreter, M. Schäfer, S. Schäfer, J. Schamberger, L. A. Telan, A. Tersteegen, ChemMedChem 2015, 10, 1163-1173.
7. M. Lobell, M. Hendrix, B. Hinzen, J. Keldenich, H. Meier, C. Schmeck, R. Schohe-Loop, T. Wunberg, A. Hillisch, ChemMedChem 2006, 1, 1229-1236.
8. P. J. Goodford, J. Med. Chem. 1985, 28, 849-857;
9. T. A. Halgren, J. Chem. Inf. Model. 2009, 49, 377-389;
10. T. Young, R. Abel, B. Kim, B. J. Berne, R. A. Friesner, Proc. Natl. Acad. Sci. USA 2007, 104, 808-813.
11. M. Hennemann, A. Friedl, M. Lobell, J. Keldenich, A. Hillisch, T. Clark, A. H. Göller, ChemMedChem 2009, 4, 657-669.
12. R. Fraczkiewicz, M. Lobell, A. H. Göller, U. Krenz, R. Schönneis, R. D. Clark, A. Hillisch, J. Chem. Inf. Model. 2015, 55, 389-397.
13. N. Homeyer, F. Stoll, A. Hillisch, H. Gohlke, J. Chem. Theory Comput. 2014, 10, 3331-3344;
14. L. Wang, Y. Wu, Y. Deng, B. Kim, L. Pierce, G. Krilov, D. Lupyan, S. Robinson, M. K. Dahlgren, J. Greenwood, D. L. Romero, C. Masse, J. L. Knight, T. Steinbrecher, T. Beuming, W. Damm, E. Harder, W. Sherman, M. Brewer, R. Wester, M. Murcko, L. Frye, R. Farid, T. Lin, D. L. Mobley, W. L. Jorgensen, B. J. Berne, R. A. Friesner, R. Abel, J. Am. Chem. Soc. 2015, 137, 2695-2703.
15. G. Moroy, V. Y. Martiny, P. Vayer, B. O. Villoutreix, M. A. Miteva, Drug Discovery Today 2012, 17, 44-55;
16. F. Stoll, A. H. Göller, A. Hillisch, Drug Discovery Today 2011, 16, 530-538.
17. G.R. Bowman, J. Comput. Chem. 2015, DOI: 10.1002/jcc.23973
18. A. P. Bento, A. Gaulton, A. Hersey, L. J. Bellis, J. Chambers, M. Davies, F. A. Kruger, Y. Light, L. Mak, S. McGlinchey, M. Nowotka, G. Papadatos, R. Santos, J. P. Overington, Nucleic Acids Res. 2014, 42, D 1083-1090.
19. H. G. Roider, N. Pavlova, I. Kirov, S. Slavov, T. Slavov, Z. Uzunov, B. Weiss, BMC Bioinf. 2014, 15, 68.