The Semiempirical Quantum Mechanical Scoring Function for In Silico Drug Design

Authors

  • Dr. Martin Lepšík,

    1. Institute of Organic Chemistry and Biochemistry and Gilead Science and IOCB Research Center, Academy of Sciences of the Czech Republic, Flemingovo nam. 2, 166 10 Prague 6 (Czech Republic)
    Search for more papers by this author
  • Dr. Jan Řezáč,

    1. Institute of Organic Chemistry and Biochemistry and Gilead Science and IOCB Research Center, Academy of Sciences of the Czech Republic, Flemingovo nam. 2, 166 10 Prague 6 (Czech Republic)
    Search for more papers by this author
  • Dr. Michal Kolář,

    1. Institute of Organic Chemistry and Biochemistry and Gilead Science and IOCB Research Center, Academy of Sciences of the Czech Republic, Flemingovo nam. 2, 166 10 Prague 6 (Czech Republic)
    Search for more papers by this author
  • Adam Pecina,

    1. Institute of Organic Chemistry and Biochemistry and Gilead Science and IOCB Research Center, Academy of Sciences of the Czech Republic, Flemingovo nam. 2, 166 10 Prague 6 (Czech Republic)
    Search for more papers by this author
  • Prof. Pavel Hobza,

    1. Institute of Organic Chemistry and Biochemistry and Gilead Science and IOCB Research Center, Academy of Sciences of the Czech Republic, Flemingovo nam. 2, 166 10 Prague 6 (Czech Republic)
    2. Regional Center of Advanced Technologies and Materials, Department of Physical Chemistry, Palacky University, 771 46 Olomouc (Czech Republic)
    Search for more papers by this author
  • Dr. Jindřich Fanfrlík

    Corresponding author
    1. Institute of Organic Chemistry and Biochemistry and Gilead Science and IOCB Research Center, Academy of Sciences of the Czech Republic, Flemingovo nam. 2, 166 10 Prague 6 (Czech Republic)
    • Institute of Organic Chemistry and Biochemistry and Gilead Science and IOCB Research Center, Academy of Sciences of the Czech Republic, Flemingovo nam. 2, 166 10 Prague 6 (Czech Republic)
    Search for more papers by this author

Abstract

This Minireview discusses the latest developments in modern quantum mechanics (QM)-based computer-aided drug design, especially using semiempirical QM (SQM) methods. It first tackles biochemical and biophysical quantities and the approaches to their measurements. Protein–ligand affinities are determined mostly by noncovalent interactions. The text thus illustrates how these can be accurately treated with SQM methods. Next, a construction of a modern SQM-based scoring function is presented and its applications listed. In summary, SQM-based scoring is a promising modern efficient strategy to be exploited in computer-aided drug design.

Ancillary