Journal of chemical theory and computation
Jan 12, 2024
Protein thermodynamics is intimately tied to biological function and can enable processes such as signal transduction, enzyme catalysis, and molecular recognition. The relative free energies of conformations that contribute to these functional equili...
The journal of physical chemistry letters
Nov 30, 2023
Accurate prediction of binding free energy changes upon mutations is vital for optimizing drugs, designing proteins, understanding genetic diseases, and cost-effective virtual screening. While machine learning methods show promise in this domain, ach...
Journal of chemical information and modeling
Nov 21, 2023
Geometric deep learning is one of the main workhorses for harnessing the power of big data to predict molecular properties such as aqueous solubility, which is key to the pharmacokinetic improvement of drug candidates. Two ensembles of graph neural n...
Journal of chemical information and modeling
Nov 13, 2023
Despite advances in artificial intelligence methods, protein folding remains in many ways an enigma to be solved. Accurate computation of protein folding energetics could help drive fields such as protein and drug design and genetic interpretation. H...
Journal of biomolecular structure & dynamics
Nov 8, 2023
Recent advances in hardware and software algorithms have led to the rise of data-driven approaches for designing therapeutic modalities. One of the major causes of human mortality is diabetes. Thus, there is a tremendous opportunity for research into...
In recent years, comprehensive two-dimensional gas chromatography (GC × GC) has been gradually gaining prominence as a preferred method for the analysis of complex samples due to its higher peak capacity and resolution power compared to conventional ...
Journal of chemical information and modeling
Oct 19, 2023
We introduce an exploratory active learning (AL) algorithm using Gaussian process regression and marginalized graph kernel (GPR-MGK) to sample chemical compound space (CCS) at minimal cost. Targeting 251,728 enumerated alkane molecules with 4-19 carb...
Chemistry (Weinheim an der Bergstrasse, Germany)
Sep 28, 2023
In the context of drug discovery, computational methods were able to accelerate the challenging process of designing and optimizing a new drug candidate. Amongst the possible atomistic simulation approaches, metadynamics (metaD) has proven very power...
A generalized understanding of protein dynamics is an unsolved scientific problem, the solution of which is critical to the interpretation of the structure-function relationships that govern essential biological processes. Here, we approach this prob...
Journal of chemical information and modeling
Aug 21, 2023
Many challenges persist in developing accurate computational models for predicting solvation free energy (Δ). Despite recent developments in Machine Learning (ML) methodologies that outperformed traditional quantum mechanical models, several issues r...
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