International journal of molecular sciences
Nov 28, 2021
In silico protein-ligand binding prediction is an ongoing area of research in computational chemistry and machine learning based drug discovery, as an accurate predictive model could greatly reduce the time and resources necessary for the detection a...
International journal of molecular sciences
Nov 27, 2021
The field of protein structure prediction has recently been revolutionized through the introduction of deep learning. The current state-of-the-art tool AlphaFold2 can predict highly accurate structures; however, it has a prohibitively long inference ...
Architected biomaterials, as well as sound and music, are constructed from small building blocks that are assembled across time- and length-scales. Here we present a novel deep learning-enabled integrated algorithmic workflow to merge the two concept...
Journal of computer-aided molecular design
Nov 24, 2021
We here present a streamlined, explainable graph convolutional neural network (gCNN) architecture for small molecule activity prediction. We first conduct a hyperparameter optimization across nearly 800 protein targets that produces a simplified gCNN...
Resistance to small-molecule drugs is the main cause of the failure of therapeutic drugs in clinical practice. Missense mutations altering the binding of ligands to proteins are one of the critical mechanisms that result in genetic disease and drug r...
Journal of chemical information and modeling
Nov 18, 2021
In recent years, deep learning-based methods have emerged as promising tools for drug design. Most of these methods are ligand-based, where an initial target-specific ligand data set is necessary to design potent molecules with optimized properties....
The biological significance of proteins attracted the scientific community in exploring their characteristics. The studies shed light on the interaction patterns and functions of proteins in a living body. Due to their practical difficulties, reliabl...
Journal of bioinformatics and computational biology
Nov 13, 2021
Proteins are engines involved in almost all functions of life. They have specific spatial structures formed by twisting and folding of one or more polypeptide chains composed of amino acids. Protein sites are protein structure microenvironments that ...
One fundamental problem of protein biochemistry is to predict protein structure from amino acid sequence. The inverse problem, predicting either entire sequences or individual mutations that are consistent with a given protein structure, has received...
Join thousands of healthcare professionals staying informed about the latest AI breakthroughs in medicine. Get curated insights delivered to your inbox.