Designing Chemical Libraries for Lead Discovery

Drug Discovery with Novel Chemical Libraries

Several drug discovery and design endevours are focused on an exhaustive exploration of the drug-like chemical space with the final goal of identifying compounds that can be developed clinically. The traditional drug-like chemical space has been defined using old drugs with empirical rules such as the Lipinski’s Rule-of-Five (RO5). Therefore, promising drug candidates may be overlooked because ...

Designing an Ontology for Knowledge Discovery in Iran’s Vaccine

Ontology is a requirement engineering product and the key to knowledge discovery. It includes the terminology to describe a set of facts, assumptions, and relations with which the detailed meanings of vocabularies among communities can be determined. This is a qualitative content analysis research. This study has made use of ontology for the first time to discover the knowledge of vaccine in Ir...

Expansion of chemical space for collaborative lead generation and drug discovery: the European Lead Factory Perspective.

High-throughput screening (HTS) represents a major cornerstone of drug discovery. The availability of an innovative, relevant and high-quality compound collection to be screened often dictates the final fate of a drug discovery campaign. Given that the chemical space to be sampled in research programs is practically infinite and sparsely populated, significant efforts and resources need to be i...

Natural products as lead structures: chemical transformations to create lead-like libraries.

In this review, we analyze and illustrate the variation of the two main lead-like descriptors [molecular weight (MW) and the partition coefficient (logP)] in the generation of libraries in which a natural product (NP) is used as the guiding structure. Despite the different approaches used to create NP-like libraries, controlling these descriptors during the synthetic process is important to gen...

Designing for Discovery