In the space of only a few years, deep generative modeling has revolutionized how we think
of artificial creativity, yielding autonomous systems which produce original images, music …

The electronic properties and relatively small size of fluorine endow it with considerable
versatility as a bioisostere and it has found application as a substitute for lone pairs of …

Commercial chemicals are used extensively across urban centres worldwide, posing a
potential exposure risk to 4.2 billion people. Harmful chemicals are often assessed on the …

Generative models are becoming a tool of choice for exploring the molecular space. These
models learn on a large training dataset and produce novel molecular structures with similar …

ChEMBL is an open large-scale bioactivity database (https://www. ebi. ac. uk/chembl),
previously described in the 2012 and 2014 Nucleic Acids Research Database Issues. Since …

Background A number of computational tools for metabolism prediction have been
developed over the last 20 years to predict the structures of small molecules undergoing …

The role of fluorine in drug design and development is expanding rapidly as we learn more
about the unique properties associated with this unusual element and how to deploy it with …

Recently, there has been an increasing use of the cyclopropyl ring in drug development to
transition drug candidates from the preclinical to clinical stage. Important features of the …

In silico modeling is a crucial milestone in modern drug design and development. Although
computer-aided approaches in this field are well-studied, the application of deep learning …

Quinones represent a class of toxicological intermediates, which can create a variety of
hazardous effects in vivo including, acute cytotoxicity, immunotoxicity, and carcinogenesis …