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G

Gregory A. Landrum

ETH Zurich

34H指数
104论文数
7.2K被引数
收录论文 42
发表时间
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Torsion angular bin strings: algorithmic update and additional validation扭转角分箱字符串：算法更新与额外验证
errJournal of Cheminformatics
IF5.7
err2026-04-13
err0
errOAAI
errJessica Braun; Djahan Lamei; Philippe H. Hünenberger; Gregory A. Landrum; Sereina Riniker
err分享
err收藏
Unraveling Torsional Preferences: Comparative Analysis of Torsion Motif Torsional-Angle Distributions across Different Environments
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2025-12-01
err0
PREAI
errBraun, Jessica; Katzberger, Paul; Landrum, Gregory A.; Lamei, Djahan; Riniker, Sereina
err分享
err收藏
Rapid Access to Small Molecule Conformational Ensembles in Organic Solvents Enabled by Graph Neural Network-Based Implicit Solvent Model基于图神经网络隐式溶剂模型的有机溶剂中小分子构象集合的快速获取
errJOURNAL OF THE AMERICAN CHEMICAL SOCIETY
IF15.6
err2025-04-10
err0
errOAAI
errKatzberger, Paul; Hauswirth, Lea M.; Kuhn, Antonia S.; Landrum, Gregory A.; Riniker, Sereina
err分享
err收藏
Understanding and Quantifying Molecular Flexibility: Torsion Angular Bin Strings
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2024-10-10
err1
errOAAI
errBraun, Jessica; Katzberger, Paul; Landrum, Gregory A.; Riniker, Sereina
err分享
err收藏
DASH properties: Estimating atomic and molecular properties from a dynamic attention-based substructure hierarchy
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2024-08-15
err1
errOAAI
errLehner, Marc T.; Katzberger, Paul; Maeder, Niels; Landrum, Gregory A.; Riniker, Sereina
err分享
err收藏
lwreg: A Lightweight System for Chemical Registration and Data Storage
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2024-08-08
err0
errOAAI
errLandrum, Gregory A.; Braun, Jessica; Katzberger, Paul; Lehner, Marc T.; Riniker, Sereina
err分享
err收藏
Combining IC50 or K i Values from Different Sources Is a Source of Significant Noise结合来自不同来源的IC50或K i值是一个重要的噪音源
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2024-02-23
err41
errOAAI
errLandrum, Gregory A.; Riniker, Sereina
err分享
err收藏
SIMPD: an algorithm for generating simulated time splits for validating machine learning approaches
errJOURNAL OF CHEMINFORMATICS
IF5.7
err2023-12-11
err7
errOAAI
errLandrum, Gregory A.; Beckers, Maximilian; Lanini, Jessica; Schneider, Nadine; Stiefl, Nikolaus; Riniker, Sereina
err分享
err收藏
The ChEMBL Database in 2023: a drug discovery platform spanning multiple bioactivity data types and time periods
errNUCLEIC ACIDS RESEARCH
IF13.1
err2023-11-02
err162
errOAAI
errZdrazil, Barbara; Felix, Eloy; Hunter, Fiona; Manners, Emma J.; Blackshaw, James; Corbett, Sybilla; de Veij, Marleen; Ioannidis, Harris; Lopez, David Mendez; Mosquera, Juan F.; Magarinos, Maria Paula; Bosc, Nicolas; Arcila, Ricardo; Kiziloren, Tevfik; Gaulton, Anna; Bento, A. Patricia; Adasme, Melissa F.; Monecke, Peter; Landrum, Gregory A.; Leach, Andrew R.
err分享
err收藏
DASH: Dynamic Attention-Based Substructure Hierarchy for Partial Charge Assignment
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2023-09-22
err6
errOAAI
errLehner, Marc T.; Katzberger, Paul; Maeder, Niels; Schiebroek, Carl C. G.; Teetz, Jakob; Landrum, Gregory A.; Riniker, Sereina
err分享
err收藏
Incorporating NOE-Derived Distances in Conformer Generation of Cyclic Peptides with Distance Geometry
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2022-01-14
err11
errOAAI
errWang, Shuzhe; Krummenacher, Kajo; Landrum, Gregory A.; Sellers, Benjamin D.; Di Lello, Paola; Robinson, Sarah J.; Martin, Bryan; Holden, Jeffrey K.; Tom, Jeffrey Y. K.; Murthy, Anastasia C.; Popovych, Nataliya; Riniker, Sereina
err分享
err收藏
GHOST: Adjusting the Decision Threshold to Handle Imbalanced Data in Machine Learning
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2021-06-08
err92
errOAAI
errEsposito, Carmen; Landrum, Gregory A.; Schneider, Nadine; Stiefl, Nikolaus; Riniker, Sereina
err分享
err收藏
rdScaffoldNetwork: The Scaffold Network Implementation in RDKit
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2020-06-25
err29
PREAI
errKruger, Franziska; Stiefl, Nikolaus; Landrum, Gregory A.
err分享
err收藏
Improving Conformer Generation for Small Rings and Macrocycles Based on Distance Geometry and Experimental Torsional-Angle Preferences基于距离几何和实验扭转角偏好，改进小环和大环的Conformer生成
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2020-03-10
err108
errOAAI
errWang, Shuzhe; Witek, Jagna; Landrum, Gregory A.; Riniker, Sereina
err分享
err收藏
TeachOpenCADD-KNIME: A Teaching Platform for Computer-Aided Drug Design Using KNIME Workflows
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2019-10-15
err21
errOAAI
errSydow, Dominique; Wichmann, Michele; Rodriguez-Guerra, Jaime; Goldmann, Dada; Landrum, Gregory; Volkamer, Andrea
err分享
err收藏
KNIME for reproducible cross-domain analysis of life science data用于生命科学数据的可重复跨域分析的KNIME
errJOURNAL OF BIOTECHNOLOGY
IF3.9
err2017-11-01
err132
errOAAI
errFillbrunn, Alexander; Dietz, Christian; Pfeuffer, Julianus; Rahn, Rene; Landrum, Gregory A.; Berthold, Michael R.
err分享
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Chemical Topic Modeling: Exploring Molecular Data Sets Using a Common Text-Mining Approach
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2017-08-09
err20
PREAI
errSchneider, Nadine; Fechner, Nikolas; Landrum, Gregory A.; Stiefl, Nikolaus
err分享
err收藏
What's What: The (Nearly) Definitive Guide to Reaction Role Assignment
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2016-12-08
err107
PREAI
errSchneider, Nadine; Stiefl, Nikolaus; Landrum, Gregory A.
err分享
err收藏
Big Data from Pharmaceutical Patents: A Computational Analysis of Medicinal Chemists' Bread and Butter
errJOURNAL OF MEDICINAL CHEMISTRY
IF6.8
err2016-04-08
err313
PREAI
errSchneider, Nadine; Lowe, Daniel M.; Sayle, Roger A.; Tarselli, Michael A.; Landrum, Gregory A.
err分享
err收藏
Better Informed Distance Geometry: Using What We Know To Improve Conformation Generation更好地了解距离几何: 使用我们所知道的来改善构象生成
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2015-11-30
err432
PREAI
errRiniker, Sereina; Landrum, Gregory A.
err分享
err收藏

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