Molecular fingerprints have been used for a long time now in drug discovery and virtual
screening. Their ease of use (requiring little to no configuration) and the speed at which …

Virtual screening consists of using computational tools to predict potentially bioactive
compounds from files containing large libraries of small molecules. Virtual screening is …

In recent years, algorithms and neural architectures based on the Weisfeiler-Leman
algorithm, a well-known heuristic for the graph isomorphism problem, have emerged as a …

High throughput screening (HTS) is routinely used to identify bioactive small molecules. This
requires physical compounds, which limits coverage of accessible chemical space …

The Tox21 Data Challenge has been the largest effort of the scientific community to compare
computational methods for toxicity prediction. This challenge comprised 12,000 …

Extended-connectivity fingerprints (ECFPs) are a novel class of topological fingerprints for
molecular characterization. Historically, topological fingerprints were developed for …

Background A frequent problem in computational modeling is the interconversion of
chemical structures between different formats. While standard interchange formats exist (for …

Drug–target interactions (DTIs) are central to current drug discovery processes and public
health fields. Analyzing the DTI profiling of the drugs helps to infer drug indications, adverse …

Abstract The Online Chemical Modeling Environment is a web-based platform that aims to
automate and simplify the typical steps required for QSAR modeling. The platform consists of …

Importance of the field: Virtual screening is a computer-based technique for identifying
promising compounds to bind to a target molecule of known structure. Given the rapidly …