PPT Slide

Combinatorial Chemistry

Wet Screening

Library Design: (1) Combinatorial

(2) Binding Mode

(3) Diversity

(4) Size, ADME, …

Binding Affinities

Hits

Receptor, Cells, Animals

Drug

1. Receptor Based Docking

2. Scoring

Protein Structure Determination:

X-ray / NMR / Homology Modelling

Protein Conformations/ Flexibility

Virtual High Throughput

ChemaPhore: 10-30 min

per compound, target, processor

Virtual Chemistry: < 1 sec per compound