Wendy D. Cornell - Publications, H-index & Citations

Wendy D. Cornell

IBM Thomas J. Watson Research Center

24H指数

67论文数

2.6W被引数

收录论文 24

发表时间

In-Pocket 3D Graphs Enhance Ligand–Target Compatibility in Generative Small-Molecule Creation: A Dopamine D2 Receptor Model System 口袋内3D图增强生成性小分子创建中的配体-靶点兼容性：多巴胺D2受体模型系统

The Journal of Physical Chemistry B

IF2.9

2026-03-04

PREAI

Seung-gu Kang; Jeffrey K. Weber; Joseph A. Morrone; Leili Zhang; Tien Huynh; Wendy D. Cornell

Unsupervised and supervised AI on molecular dynamics simulations reveals complex characteristics of HLA-A2-peptide immunogenicity 分子动力学模拟的无监督和监督AI揭示了HLA-A2-peptide免疫原性的复杂特征

BRIEFINGS IN BIOINFORMATICS

IF7.7

2024-01-16

OAAI

Weber, Jeffrey K.; Morrone, Joseph A.; Kang, Seung-gu; Zhang, Leili; Lang, Lijun; Chowell, Diego; Krishna, Chirag; Huynh, Tien; Parthasarathy, Prerana; Luan, Binquan; Alban, Tyler J.; Cornell, Wendy D.; Chan, Timothy A.

r-BRICS - A Revised BRICS Module That Breaks Ring Structures and Carbon Chains

CHEMMEDCHEM

IF3.4

2023-12-27

PREAI

Zhang, Leili; Rao, Vasumitra; Cornell, Wendy

Deep generative molecular design reshapes drug discovery 深度生成分子设计重塑药物发现

CELL REPORTS MEDICINE

IF10.6

2022-12-01

OAAI

Zeng, Xiangxiang; Wang, Fei; Luo, Yuan; Kang, Seung-Gu; Tang, Jian; Lightstone, Felice C.; Fang, Evandro F.; Cornell, Wendy; Nussinov, Ruth; Cheng, Feixiong

On the Choice of Active Site Sequences for Kinase-Ligand Affinity Prediction

JOURNAL OF CHEMICAL INFORMATION AND MODELING

IF5.3

2022-09-13

OAAI

Born, Jannis; Shoshan, Yoel; Huynh, Tien; Cornell, Wendy D.; Martin, Eric J.; Manica, Matteo

CACHE (Critical Assessment of Computational Hit-finding Experiments): A public-private partnership benchmarking initiative to enable the development of computational methods for hit-finding CACHE (计算命中发现实验的关键评估): 一项公私合作伙伴关系基准计划，旨在开发命中发现的计算方法

NATURE REVIEWS CHEMISTRY

IF51.7

2022-02-15

OAAI

Ackloo, Suzanne; Al-awar, Rima; Amaro, Rommie E.; Arrowsmith, Cheryl H.; Azevedo, Hatylas; Batey, Robert A.; Bengio, Yoshua; Betz, Ulrich A. K.; Bologa, Cristian G.; Chodera, John D.; Cornell, Wendy D.; Dunham, Ian; Ecker, Gerhard F.; Edfeldt, Kristina; Edwards, Aled M.; Gilson, Michael K.; Gordijo, Claudia R.; Hessler, Gerhard; Hillisch, Alexander; Hogner, Anders; Irwin, John J.; Jansen, Johanna M.; Kuhn, Daniel; Leach, Andrew R.; Lee, Alpha A.; Lessel, Uta; Morgan, Maxwell R.; Moult, John; Muegge, Ingo; Oprea, Tudor, I; Perry, Benjamin G.; Riley, Patrick; Rousseaux, Sophie A. L.; Saikatendu, Kumar Singh; Santhakumar, Vijayaratnam; Schapira, Matthieu; Scholten, Cora; Todd, Matthew H.; Vedadi, Masoud; Volkamer, Andrea; Willson, Timothy M.

Analysis of Training and Seed Bias in Small Molecules Generated with a Conditional Graph-Based Variational Autoencoder-Insights for Practical AI-Driven Molecule Generation

JOURNAL OF CHEMICAL INFORMATION AND MODELING

IF5.3

2022-02-07

OAAI

Kang, Seung-Gu; Morrone, Joseph A.; Weber, Jeffrey K.; Cornell, Wendy D.

Active Site Sequence Representations of Human Kinases Outperform Full Sequence Representations for Affinity Prediction and Inhibitor Generation: 3D Effects in a 1D Model

JOURNAL OF CHEMICAL INFORMATION AND MODELING

IF5.3

2021-12-14

OAAI

Born, Jannis; Tien Huynh; Stroobants, Astrid; Cornell, Wendy D.; Manica, Matteo

Simplified, interpretable graph convolutional neural networks for small molecule activity prediction

JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

IF3.1

2021-11-24

OAAI

Weber, Jeffrey K.; Morrone, Joseph A.; Bagchi, Sugato; Pabon, Jan D. Estrada; Kang, Seung-gu; Zhang, Leili; Cornell, Wendy D.

In silico Exploration of Inhibitors for SARS-CoV-2's Papain-Like Protease

FRONTIERS IN CHEMISTRY

IF4.2

2021-02-04

OAAI

Huynh, Tien; Cornell, Wendy; Luan, Binquan

Role of chronic toxicology studies in revealing new toxicities

REGULATORY TOXICOLOGY AND PHARMACOLOGY

IF3.5

2016-12-01

PREAI

Galijatovic-Idrizbegovic, Alema; Miller, Judith E.; Cornell, Wendy D.; Butler, James A.; Wollenberg, Gordon K.; Sistare, Frank D.; DeGeorge, Joseph J.

Application of an automated natural language processing (NLP) workflow to enable federated search of external biomedical content in drug discovery and development

DRUG DISCOVERY TODAY

IF7.5

2016-05-01

PREAI

McEntire, Robin; Szalkowski, Debbie; Butler, James; Kuo, Michelle S.; Chang, Meiping; Chang, Man; Freeman, Darren; McQuay, Sarah; Patel, Jagruti; McGlashen, Michael; Cornell, Wendy D.; Xu, Jinghai James

Computational chemistry and drug discovery: a call to action

FUTURE MEDICINAL CHEMISTRY

IF3.4

2012-10-22

OAAI

Jansen, Johanna M.; Amaro, Rommie E.; Cornell, Wendy; Tseng, Y. Jane; Walters, W. Patrick

Drug-like Density: A Method of Quantifying the Bindability of a Protein Target Based on a Very Large Set of Pockets and Drug-like Ligands from the Protein Data Bank

JOURNAL OF CHEMICAL INFORMATION AND MODELING

IF5.3

2010-10-26

110

PREAI

Sheridan, Robert P.; Maiorov, Vladimir N.; Holloway, M. Katharine; Cornell, Wendy D.; Gao, Ying-Duo

QSAR Models for Predicting the Similarity in Binding Profiles for Pairs of Protein Kinases and the Variation of Models between Experimental Data Sets

JOURNAL OF CHEMICAL INFORMATION AND MODELING

IF5.3

2009-07-29

PREAI

Sheridan, Robert P.; Nam, Kiyean; Maiorov, Vladimir N.; McMasters, Daniel R.; Cornell, Wendy D.

Discovery of Potent, Selective, and Orally Active Carboxylic Acid Based Inhibitors of Matrix Metalloproteinase-13

JOURNAL OF MEDICINAL CHEMISTRY

IF6.8

2009-05-07

PREAI

Monovich, Lauren G.; Tommasi, Ruben A.; Fujimoto, Roger A.; Blancuzzi, Vincent; Clark, Kirk; Cornell, Wendy D.; Doti, Robert; Doughty, John; Fang, James; Farley, David; Fitt, John; Ganu, Vishwas; Goldberg, Ronald; Goldstein, Robert; Lavoie, Stacey; Kulathila, Raviraj; Macchia, William; Parker, David T.; Melton, Richard; O'Byrne, Elizabeth; Pastor, Gary; Pellas, Theodore; Quadros, Elizabeth; Reel, Noela; Roland, Dennis M.; Sakane, Yumi; Singh, Hem; Skiles, Jerry; Somers, Joseph; Toscano, Karen; Wigg, Andrew; Zhou, Siyuan; Zhu, Lijuan; Shieh, Wen-Chung; Xue, Song; McQuire, Leslie W.

Multiple protein structures and multiple ligands: effects on the apparent goodness of virtual screening results

JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

IF3.1

2008-02-14

PREAI

Sheridan, Robert P.; McGaughey, Georgia B.; Cornell, Wendy D.

Comparison of topological, shape, and docking methods in virtual screening

JOURNAL OF CHEMICAL INFORMATION AND MODELING

IF5.3

2007-06-26

390

PREAI

McGaughey, Georgia B.; Sheridan, Robert P.; Bayly, Christopher I.; Culberson, J. Chris; Kreatsoulas, Constantine; Lindsley, Stacey; Maiorov, Vladimir; Truchon, Jean-Francois; Cornell, Wendy D.

Glucocorticoid receptor antagonism by cyproterone acetate and RU486

MOLECULAR PHARMACOLOGY

IF3

2003-05-01

PREAI

Honer, C; Nam, K; Fink, C; Marshall, P; Ksander, G; Chatelain, RE; Cornell, W; Steele, R; Schweitzer, R; Schumacher, C

Simulation of the different biological activities of diethylstilbestrol (DES) on estrogen receptor α and estrogen-related receptor γ

BIOPOLYMERS

IF3.2

2002-12-03

PREAI

Nam, K; Marshall, P; Wolf, RM; Cornell, W

研究方向