The coronavirus disease pandemic is a constant reminder that global citizens are in
imminent danger of exposure to emerging infectious diseases. Therefore, developing a …

The number of cases of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2)
infection (COVID-19) has reached over 114,000. SARS-CoV-2 caused a pandemic in …

Chagas´ disease continues to be a challenging and neglected public health problem in
many American countries. The etiologic agent, Trypanosoma cruzi, develops intracellularly …

Trypanosomatids are mainly responsible for heterogeneous parasitic diseases:
Leishmaniasis, Sleeping sickness, and Chagas disease and control of these diseases …

Generating drug candidates with desired protein–ligand interactions is a significant
challenge in structure-based drug design. In this study, a new generative model, IEV2Mol, is …

Baloxavir marboxil (BXM), an antiviral drug for influenza virus, inhibits RNA replication by
binding to RNA replication cap-dependent endonuclease (CEN) of influenza A and B …

Antiapoptotic members of B-cell leukemia/lymphoma-2 (BCL-2) family proteins are one of
the overexpressed proteins in cancer cells that are oncogenic targets. As such, targeting of …

Abstract B-cell lymphoma 2 (Bcl-2) family proteins are potential drug targets in cancer and
have a relatively flat and flexible binding site. ABT-199 is one of the most promising selective …

Automatic optimization methods for compounds in the vast compound space are important
for drug discovery and material design. Several machine learning-based molecular …

Potential inhibitors of a target biomolecule, NAD-dependent deacetylase Sirtuin 1, were
identified by a contest-based approach, in which participants were asked to propose a …