Maximum Common Substructure

presentation · 12 years ago
by Miklós Vargyas (ChemAxon)
JKlustor
Preliminary topics 1. Theory - MCS, MCES, MOS, complexity - approaches to find MCS - ChemAxon's approach, comparison 2. MCS based clustering - why - problems - how, speed issues, memory issues - hierarchical vs. non-hieracrhical 3. Applications of libmcs - effect of parameters - worked example, combined with optimized virtual screening - gui usage, api 4. Future - near future, features - long term plans, further application areas - brain storming: what else, better ways Download