Molecular recognition, which is the process of biological macromolecules interacting with
each other or various small molecules with a high specificity and affinity to form a specific …

Identification of drug–target interactions is an important process in drug discovery. Although
high-throughput screening and other biological assays are becoming available …

Computational docking can be used to predict bound conformations and free energies of
binding for small-molecule ligands to macromolecular targets. Docking is widely used for the …

As one of the most popular computational approaches in modern structure-based drug
design, molecular docking can be used not only to identify the correct conformation of a …

Small molecules are powerful tools for investigating protein function and can serve as leads
for new therapeutics. Most human proteins, however, lack small-molecule ligands, and …

In this work, we propose a deep learning approach to improve docking-based virtual
screening. The deep neural network that is introduced, DeepVS, uses the output of a …

Mu-opioid receptor agonists represent mainstays of pain management. However, the
therapeutic use of these agents is associated with serious side effects, including potentially …

In the big data era, voluminous datasets are routinely acquired, stored and analyzed with the
aim to inform biomedical discoveries and validate hypotheses. No doubt, data volume and …

Autodock Vina is a very popular, and highly cited, open source docking program. Here we
present a scoring function which we call Vinardo (Vina RaDii Optimized). Vinardo is based …

Abstract Anthracyclines, eg, doxorubicin (DOX), and anthracenediones, eg, mitoxantrone
(MTX), are drugs used in the chemotherapy of several cancer types, including solid and non …