An emerging area, which annotates small molecules and also libraries with structure function, synthesis, and all other relevant data used to design and develop better drugs. Because these techniques have traditionally been considered the realms of scientists from different disciplines, differences in computer systems and terminology provide a barrier to effective communication. This is probably the single most challenging problem that chemoinformatics must solve. Mixing of information technology and management to transform data into information and information into knowledge for the intended purpose of making better decisions faster in the arena of drug lead identification and optimization. The main processes within drug discovery are lead identification, where a lead is something that has activity in the low micromolar range, and lead optimization , which is the process of transforming a lead into a drug candidate.
Warehouses usually contain summary information represented on a centralized storage facility.
Lipinski s rules. Often used to profile a library or virtual library with respect to the proportion of drug-like members which it contains. The relationship between chemical structure and pharmacological activity for a series of compounds. A library which has no physical existence, being constructed solely in electronic form or on paper. The building blocks required for such a library may not exist, and the chemical steps for such a library may not have been tested.