Publications by authors named "Alexander R Geanes"
Article Synopsis
- The BioChemical Library (BCL) is an open-source software designed to connect traditional cheminformatics tools with machine learning techniques for better drug discovery.
- This article introduces key features of BCL, demonstrating how it can perform tasks like calculating chemical properties and assessing druglikeness while incorporating machine learning.
- It also provides advanced examples, such as designing reaction-based libraries, making it a useful resource for researchers in computer-aided drug discovery.
The BioChemical Library (BCL) is an academic open-source cheminformatics toolkit comprising ligand-based virtual high-throughput screening (vHTS) tools such as quantitative structure-activity/property relationship (QSAR/QSPR) modeling, small molecule flexible alignment, small molecule conformer generation, and more. Here, we expand the capabilities of the BCL to include structure-based virtual screening. We introduce two new score functions, BCL-AffinityNet and BCL-DockANNScore, based on novel distance-dependent signed protein-ligand atomic property correlations.
View Article and Find Full Text PDFLigand-based virtual screen for the discovery of novel M5 inhibitor chemotypes.
Bioorg Med Chem Lett
September 2016
Article Synopsis
- The letter discusses a ligand-based virtual screening campaign targeting M5 NAMs, specifically ML375 and VU6000181, using SAR data.
- A library of 98,000 compounds was virtually screened using both QSAR and shape scores, but only a combined consensus score identified a promising new compound, VU0549108, which is a weak inhibitor of M5 mAChR.
- Binding studies indicate that VU0549108 interacts with the orthosteric site, though its effectiveness is limited and analogs show poor results, suggesting that further exploration for new chemotypes is needed.