Polypharmacology: The science of multi-targeting molecules
Polypharmacology is a concept where a molecule can interact with two or more targets
simultaneously. It offers many advantages as compared to the conventional single-targeting …
simultaneously. It offers many advantages as compared to the conventional single-targeting …
Molecular similarity in chemical informatics and predictive toxicity modeling: From quantitative read-across (q-RA) to quantitative read-across structure–activity …
This article aims to provide a comprehensive critical, yet readable, review of general interest
to the chemistry community on molecular similarity as applied to chemical informatics and …
to the chemistry community on molecular similarity as applied to chemical informatics and …
PotentialNet for molecular property prediction
The arc of drug discovery entails a multiparameter optimization problem spanning vast
length scales. The key parameters range from solubility (angstroms) to protein–ligand …
length scales. The key parameters range from solubility (angstroms) to protein–ligand …
Identification of new rofecoxib-based cyclooxygenase-2 inhibitors: A bioinformatics approach
RP Leão, JV Cruz, GV da Costa, JN Cruz… - Pharmaceuticals, 2020 - mdpi.com
The cyclooxygenase-2 receptor is a therapeutic target for planning potential drugs with anti-
inflammatory activity. The selective cyclooxygenase-2 (COX-2) inhibitor rofecoxib was …
inflammatory activity. The selective cyclooxygenase-2 (COX-2) inhibitor rofecoxib was …
Advances with support vector machines for novel drug discovery
VG Maltarollo, T Kronenberger… - Expert opinion on …, 2019 - Taylor & Francis
Introduction: Novel drug discovery remains an enormous challenge, with various computer-
aided drug design (CADD) approaches having been widely employed for this purpose …
aided drug design (CADD) approaches having been widely employed for this purpose …
Design, optimization, and study of small molecules that target tau pre-mRNA and affect splicing
Approximately 95% of human genes are alternatively spliced, and aberrant splicing events
can cause disease. One pre-mRNA that is alternatively spliced and linked to …
can cause disease. One pre-mRNA that is alternatively spliced and linked to …
Virtual screening in the cloud: how big is big enough?
C Grebner, E Malmerberg, A Shewmaker… - Journal of Chemical …, 2019 - ACS Publications
Virtual screening is a standard tool in Computer-Assisted Drug Design (CADD). Early in a
project, it is typical to use ligand-based similarity search methods to find suitable hit …
project, it is typical to use ligand-based similarity search methods to find suitable hit …
PheSA: An Open-Source Tool for Pharmacophore-Enhanced Shape Alignment
J Wahl - Journal of Chemical Information and Modeling, 2024 - ACS Publications
PheSA is an open-source pharmacophore-and shape-based screening and molecular
alignment tool that is fully open-source as part of OpenChemLib. Supporting standard ligand …
alignment tool that is fully open-source as part of OpenChemLib. Supporting standard ligand …
Ligand-Based Compound Activity Prediction via Few-Shot Learning
Predicting the activities of new compounds against biophysical or phenotypic assays based
on the known activities of one or a few existing compounds is a common goal in early stage …
on the known activities of one or a few existing compounds is a common goal in early stage …
Electrostatic-field and surface-shape similarity for virtual screening and pose prediction
We introduce a new method for rapid computation of 3D molecular similarity that combines
electrostatic field comparison with comparison of molecular surface-shape and directional …
electrostatic field comparison with comparison of molecular surface-shape and directional …