Identifying bioactive conformations of small molecules is an essential process for virtual
screening applications relying on three-dimensional structure such as molecular docking …

Conformer generation, the assignment of realistic 3D coordinates to a small molecule, is
fundamental to structure-based drug design. Conformational ensembles are required for …

The BioChemical Library (BCL) is an academic open-source cheminformatics toolkit
comprising ligand-based virtual high-throughput screening (vHTS) tools such as quantitative …

Conformation Generation is a fundamental problem in drug discovery and cheminformatics.
And organic molecule conformation generation, particularly in vacuum and protein pocket …

Virtual screening is a cost-and time-effective alternative to traditional high-throughput
screening in the drug discovery process. Both virtual screening approaches, structure-based …

Virtual screening can accelerate drug discovery by identifying promising candidates for
experimental evaluation. Machine learning is a powerful method for screening, as it can …

Protein-ligand complex structures have been utilised to design benchmark machine learning
methods that perform important tasks related to drug design such as receptor binding site …

Finding pharmaceutically relevant target conformations from an arbitrary set of protein
conformations remains a challenge in structure‐based virtual screening (SBVS). The growth …

Small-molecule conformer generation (SMCG) is an extremely important task in both ligand-
and structure-based computer-aided drug design, especially during the hit discovery phase …

Structure-based, virtual High-Throughput Screening (vHTS) methods for predicting ligand
activity in drug discovery are important when there are no or relatively few known …