Stewart He - Publications, H-index & Citations

Stewart He

united states department of energy (doe)

9H指数

30论文数

351被引数

收录论文 9

发表时间

ChemBERTa-3: An Open Source Training Framework for Chemical Foundation Models ChemBERTa-3: 化学基础模型的开源培训框架

Digital Discovery

IF5.6

2026-01-20

OAAI

Riya Singh; Aryan Amit Barsainyan; Rida Irfan; Connor Joseph Amorin; Stewart He; Tony Davis; Arun Thiagarajan; Shiva Sankaran; Seyone Chithrananda; Walid Ahmad; Derek Jones; Kevin McLoughlin; Hyojin Kim; Anoushka Bhutani; Shreyas Vinaya Sathyanarayana; Venkat Viswanathan; Jonathan Allen; Bharath Ramsundar

Protein-ligand binding affinity prediction using multi-instance learning with docking structures 基于对接结构的蛋白质-配体结合亲和力预测的多实例学习方法

FRONTIERS IN PHARMACOLOGY

IF4.8

2025-01-03

OAAI

Kim, Hyojin; Shim, Heesung; Ranganath, Aditya; He, Stewart; Allen, Jonathan E.

Advances in Computational Approaches for Estimating Passive Permeability in Drug Discovery

MEMBRANES

IF3.6

2023-10-25

OAAI

Bernardi, Austen; Bennett, W. F. Drew; He, Stewart; Jones, Derek; Kirshner, Dan; Bennion, Brian J.; Carpenter, Timothy S.

A cross-study analysis of drug response prediction in cancer cell lines 癌细胞系药物反应预测的交叉研究分析

BRIEFINGS IN BIOINFORMATICS

IF7.7

2021-09-14

OAAI

Xia, Fangfang; Allen, Jonathan; Balaprakash, Prasanna; Brettin, Thomas; Garcia-Cardona, Cristina; Clyde, Austin; Cohn, Judith; Doroshow, James; Duan, Xiaotian; Dubinkina, Veronika; Evrard, Yvonne; Fan, Ya Ju; Gans, Jason; He, Stewart; Lu, Pinyi; Maslov, Sergei; Partin, Alexander; Shukla, Maulik; Stahlberg, Eric; Wozniak, Justin M.; Yoo, Hyunseung; Zaki, George; Zhu, Yitan; Stevens, Rick

Discovery of Small-Molecule Inhibitors of SARS-CoV-2 Proteins Using a Computational and Experimental Pipeline

FRONTIERS IN MOLECULAR BIOSCIENCES

IF4

2021-07-09

OAAI

Lau, Edmond Y.; Negrete, Oscar A.; Bennett, W. F. Drew; Bennion, Brian J.; Borucki, Monica; Bourguet, Feliza; Epstein, Aidan; Franco, Magdalena; Harmon, Brooke; He, Stewart; Jones, Derek; Kim, Hyojin; Kirshner, Daniel; Lao, Victoria; Lo, Jacky; McLoughlin, Kevin; Mosesso, Richard; Murugesh, Deepa K.; Saada, Edwin A.; Segelke, Brent; Stefan, Maxwell A.; Stevenson, Garrett A.; Torres, Marisa W.; Weilhammer, Dina R.; Wong, Sergio; Yang, Yue; Zemla, Adam; Zhang, Xiaohua; Zhu, Fangqiang; Allen, Jonathan E.; Lightstone, Felice C.

Atomistic Characterization of Gramicidin Channel Formation

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2020-12-30

OAAI

Sun, Delin; He, Stewart; Bennett, W. F. Drew; Bilodeau, Camille L.; Andersen, Olaf S.; Lightstone, Felice C.; Ingolfsson, Helgi I.

Assessing the Perturbing Effects of Drugs on Lipid Bilayers Using Gramicidin Channel-Based In Silico and In Vitro Assays

JOURNAL OF MEDICINAL CHEMISTRY

IF6.8

2020-09-18

OAAI

Sun, Delin; Peyear, Thasin A.; Bennett, W. F. Drew; Holcomb, Matthew; He, Stewart; Zhu, Fangqiang; Lightstone, Felice C.; Andersen, Olaf S.; Ingolfsson, Helgi I.

Predicting Small Molecule Transfer Free Energies by Combining Molecular Dynamics Simulations and Deep Learning

JOURNAL OF CHEMICAL INFORMATION AND MODELING

IF5.3

2020-08-14

OAAI

Bennett, W. F. Drew; He, Stewart; Bilodeau, Camille L.; Jones, Derek; Sun, Delin; Kim, Hyojin; Allen, Jonathan E.; Lightstone, Felice C.; Ingolfsson, Helgi I.

Interfacial and Hydrophobicity Scales for Small Drug-Like Molecules from Atomistic Free Energy Calculations

BIOPHYSICAL JOURNAL

IF3.1

2019-02-01

OAAI

Bennett, W. F. Drew; He, Stewart; Ingolfsson, Helgi

研究方向