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Sarvesh Mehta

dblp:266/5663 · DBLP profile ↗
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1ranked-venue papers
0as first author
0since 2021 · last 2020
—ORCID · none

Domains — the database's venue-derived domains; a paper can count in several

Artificial intelligence and machine learning · 1Graphics, computer vision, multimedia, augmented reality and games · 1

Expertise — from the expertise taxonomy: the topics of the expert's papers under the CCF categories. A weight counts papers with recency: 1 for a paper about the topic, 0.3 when the topic is its context, halved every five years.

Interdisciplinary, comprehensive, and emerging computing
1 paper
Bioinformatics and computational biology · 100%

Topics — the 2 heaviest of 2, each with the papers that count most for it

TopicWeightPapersLastEvidence papers
Bioinformatics and computational biology
drug discovery
0.412020
Chemically Interpretable Graph Interaction Network for Prediction of Pharmacokinetic Properties of Drug-Like Molecules · AAAI 2020
Bioinformatics and computational biology › molecular property prediction
solvation free energy prediction
0.412020
Chemically Interpretable Graph Interaction Network for Prediction of Pharmacokinetic Properties of Drug-Like Molecules · AAAI 2020

Methods — techniques the papers use, named apart from their topics

solute-solvent interaction map · 0.4message passing · 0.4graph neural network · 0.4
YearPublicationVenuePosition
2020 Chemically Interpretable Graph Interaction Network for Prediction of Pharmacokinetic Properties of Drug-Like Molecules
abstract
Solubility of drug molecules is related to pharmacokinetic properties such as absorption and distribution, which affects the amount of drug that is available in the body for its action. Computational or experimental evaluation of solvation free energies of drug-like molecules/solute that quantify solubilities is an arduous task and hence development of reliable computationally tractable models is sought after in drug discovery tasks in pharmaceutical industry. Here, we report a novel method based on graph neural network to predict solvation free energies. Previous studies considered only the solute for solvation free energy prediction and ignored the nature of the solvent, limiting their practical applicability. The proposed model is an end-to-end framework comprising three phases namely, message passing, interaction and prediction phases. In the first phase, message passing neural network was used to compute inter-atomic interaction within both solute and solvent molecules represented as molecular graphs. In the interaction phase, features from the preceding step is used to calculate a solute-solvent interaction map, since the solvation free energy depends on how (un)favorable the solute and solvent molecules interact with each other. The calculated interaction map that captures the solute-solvent interactions along with the features from the message passing phase is used to predict the solvation free energies in the final phase. The model predicts solvation free energies involving a large number of solvents with high accuracy. We also show that the interaction map captures the electronic and steric factors that govern the solubility of drug-like molecules and hence is chemically interpretable.
Yashaswi Pathak, Siddhartha Laghuvarapu, Sarvesh Mehta, U. Deva Priyakumar
AAAI3