Designing new medicines more cheaply and quickly is tightly linked to the quest of exploring
chemical space more widely and efficiently. Chemical space is monumentally large, but …

Herein we review our recent efforts in searching for bioactive ligands by enumeration and
virtual screening of the unknown chemical space of small molecules. Enumeration from first …

The “small molecule universe”(SMU), the set of all synthetically feasible organic molecules
of 500 Da molecular weight or less, is estimated to contain over 1060 structures, making …

The chemical space is the ensemble of all possible molecules, which is believed to contain
at least 1060 organic molecules below 500 Da of possible interest for drug discovery. This …

Abstract 'Drug‐likeness', a qualitative property of chemicals assigned by experts committee
vote, is widely integrated into the early stages of lead and drug discovery. Its conceptual …

Natural products (NPs) are a rich source of novel compound classes and new drugs. In the
present study we have used the chemical space navigation tool ChemGPS-NP to evaluate …

In lead discovery, libraries of 106 molecules are screened for biological activity. Given the
over 1060 drug-like molecules thought possible, such screens might never succeed. The …

In the field of medicinal chemistry, the chemical space describes the ensemble of all organic
molecules to be considered when searching for new drugs (estimated> 1060 molecules), as …

The scaffold diversity of 7 representative commercial and proprietary compound libraries is
explored for the first time using both Murcko frameworks and Scaffold Trees. We show that …

Here, chemoinformatics is considered as a theoretical chemistry discipline complementary
to quantum chemistry and force‐field molecular modeling. These three fields are compared …