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