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

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 …

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 …

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

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

Highlights•Providing concepts and generation processes of chemical fingerprints.•
Comparing the algorithms and characteristics among different types of fingerprints.• …

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 …

Artificial intelligence (AI) has been transforming the practice of drug discovery in the past
decade. Various AI techniques have been used in many drug discovery applications, such …

In qualitative or quantitative studies of structure–activity relationships (SARs), machine
learning (ML) models are trained to recognize structural patterns that differentiate between …