Virtual chemical reactions for drug design

Markus Hartenfeller, Ewgenij Proschak, Andreas Schüller, Gisbert Schneider, Concept of Combinatorial De Novo Design of Drug‐like Molecules by Particle Swarm Optimization Chemical Biology & Drug Design. ,vol. 72, pp. 16- 26 ,(2008) , 10.1111/J.1747-0285.2008.00672.X

Gisbert Schneider, Werner Neidhart, Thomas Giller, Gerard Schmid, “Scaffold-Hopping” by Topological Pharmacophore Search: A Contribution to Virtual Screening Angewandte Chemie International Edition. ,vol. 38, pp. 2894- 2896 ,(1999) , 10.1002/(SICI)1521-3773(19991004)38:19<2894::AID-ANIE2894>3.0.CO;2-F

Felix H. Reisen, Gisbert Schneider, Ewgenij Proschak, Reaction-MQL : Line Notation for Functional Transformation Journal of Chemical Information and Modeling. ,vol. 49, pp. 6- 12 ,(2009) , 10.1021/CI800215T

Ewgenij Proschak, Jörg K. Wegner, Andreas Schüller, Gisbert Schneider, Uli Fechner, Molecular query language (MQL)--a context-free grammar for substructure matching. Journal of Chemical Information and Modeling. ,vol. 47, pp. 295- 301 ,(2007) , 10.1021/CI600305H