Invited
Review: MAKING THE BEST ACCOUNT OF MOLECULAR DOCKING
IN DRUG DESIGN
Pavel POSPISIL*,o,
Gerd FOLKERS*
* Institute of Pharmaceutical Sciences,
Swiss Federal Institute of Technology , ETH Zurich , Winterthurerstr.
190, CH-8057 Zürich , SWITZERLAND .
oCorresponding Author
Summary
Computer-aided design of drugs has become an essential scientific
field of pharmaceutical sciences. Automated industrial procedures
of drug discovery have been accelerated by use of computers.
Virtual screening of electronic chemical databases through
a structure of an important target protein is an example
of such an application. This article presents in a simple
way the actual techniques and challenges of receptor-based
molecular docking. Namely, the contemporary issues of scoring
functions, flexibility of molecules and other problems owing
to the specific active site environments are discussed.
Key Words :
Docking, energy of binding, database filtering, flexibility,
crystal water molecules, crystal metal ions, covalent binding. |
