The novel Coronavirus disease 2019 (COVID-19) is caused by SARS-CoV-2, which is the
causative agent of a potentially fatal disease that is of great global public health concern …

Prediction of chemical bioactivity and physical properties has been one of the most
important applications of statistical and more recently, machine learning and artificial …

Artificial intelligence (AI), and, in particular, deep learning as a subcategory of AI, provides
opportunities for the discovery and development of innovative drugs. Various machine …

Recent research on artificial intelligence indicates that machine learning algorithms can
auto-generate novel drug-like molecules. Generative models have revolutionized de novo …

Background Molecular fingerprints are essential cheminformatics tools for virtual screening
and map** chemical space. Among the different types of fingerprints, substructure …

We report a method to convert discrete representations of molecules to and from a
multidimensional continuous representation. This model allows us to generate new …

Highlights•Six commonly used machine learning methods in QSAR models are
summarized.•Newly developed combinatorial QSAR and hybrid QSAR methods are …

Drug discovery is a cost and time-intensive process that is often assisted by computational
methods, such as virtual screening, to speed up and guide the design of new compounds …

Pharmaceutical research has successfully incorporated a wealth of molecular modeling
methods, within a variety of drug discovery programs, to study complex biological and …

We propose a molecular generative model based on the conditional variational autoencoder
for de novo molecular design. It is specialized to control multiple molecular properties …