Crowdsourced Ligand Design for Selective Inhibition of the KNa1.2 (Slick) Potassium Channel implicated in Developmental Epileptic Encephalopathies
A hybrid strategy of small molecule drug design that combined evolutionary and crowd sourced designs yielded novel synthetically accessible candidate inhibitors of the Kna1.2 channel implicated in developmental epileptic encephalopathies.
Posted by buchanle on Monday, May 18th, 2026 in May 2026, Foldit, KCNT2, KNa1.2, Ligand, REvoLd
Integrating ligand- and receptor-based descriptors in deep neural network QSAR
We demonstrated the functionality of a novel drug discovery technique in a proof-of-concept study.
Posted by John Lee on Tuesday, December 22nd, 2020 in May 2019, Computer-aided drug discovery, deep neural networks, Machine learning, protein binding-pockets, QSAR modeling
Protein Structure Prediction Using Rosetta
The accuracy of protein structure prediction was evaluated using a Rosetta program.
Posted by on Tuesday, September 15th, 2015 in May 2011, prediction, Protein structure, Rosetta
Predicting Binding Energy of Staphylocoagulase
Computational mutations of protein-protein interfaces.
Posted by on Thursday, August 27th, 2015 in May 2012, Complex, computational mutations, nonproteolytic protein activation, Rosetta, Staphylocoagulase-Prothrombin
The Implementation of Paired Descriptor Functions to Improve Quantitative Structure Activity Relationship Models for Drug Discovery
Authors: Aditya Gudibanda Edward W. Lowe Jr. and Jens Meiler
Posted by on Tuesday, August 25th, 2015 in May 2013, descriptors, Modeling, QSAR