The number and types of chemical compounds are expanding at an unprecedented rate. To model existing chemicals and aid in the design of novel chemical structures, appropriate computational approaches,...

The figure contrasts traditional structure–activity relationships, which assume direct links between chemical structures and biological activity, with structure–property associations (SPAs), which ca....

Cheminformatics has become a cornerstone of modern drug discovery, offering the ability to efficiently manage and analyze large volumes of chemical and biological data. Publicly available databases...

It is well-known that the number of compounds (both synthesized and theoretical ones) is rapidly increasing. Hence, it would be obvious to affirm that the chemical space is expanding. However, is the ...

Non-nucleoside reverse transcriptase inhibitors (NNRTIs) targeting human immunodeficiency virus (HIV) frequently exhibit suboptimal pharmacological properties and are often compromised by drug-resista...

Natural product (NP) databases are crucial tools in computer-aided drug design (CADD). Over the past decade, there has been a worldwide effort to assemble information regarding natural products (NPs) ...