Alan C. Cheng

14 papers Journal 13Unranked 1
YearRankTypeTitle / Venue / Authors
2025 J jnl
Data Scaling and Generalization Insights for Medicinal Chemistry Deep Learning Models.
J. Chem. Inf. Model.
Jacky Chen, Yunsie Chung, Jonathan Tynan, Chen Cheng, Song Yang, Alan C. Cheng
2025 J jnl
Multitask finetuning and acceleration of chemical pretrained models for small molecule drug property prediction.
CoRR
Matthew Adrian, Yunsie Chung, Kevin Boyd, Saee Paliwal, Srimukh Prasad Veccham, Alan C. Cheng
2025 J jnl
Practically Significant Method Comparison Protocols for Machine Learning in Small Molecule Drug Discovery.
J. Chem. Inf. Model.
Jeremy R. Ash, Cas Wognum, Raquel Rodríguez-Pérez, Matteo Aldeghi, Alan C. Cheng, Djork-Arné Clevert, Ola Engkvist, Cheng Fang, Daniel J. Price, Jacqueline M. Hughes-Oliver, W. Patrick Walters
2024 J jnl
A call for an industry-led initiative to critically assess machine learning for real-world drug discovery.
Nat. Mac. Intell.
Cas Wognum, Jeremy R. Ash, Matteo Aldeghi, Raquel Rodríguez-Pérez, Cheng Fang, Alan C. Cheng, Daniel J. Price, Djork-Arné Clevert, Ola Engkvist, W. Patrick Walters
2024 J jnl
AbLEF: antibody language ensemble fusion for thermodynamically empowered property predictions.
Bioinform.
Zachary A. Rollins, Talal Widatalla, Andrew B. Waight, Alan C. Cheng, Essam Metwally
2024 J jnl
Denoising Drug Discovery Data for Improved Absorption, Distribution, Metabolism, Excretion, and Toxicity Property Prediction.
J. Chem. Inf. Model.
Matthew Adrian, Yunsie Chung, Alan C. Cheng
2024 J jnl
MolPROP: Molecular Property prediction with multimodal language and graph fusion.
J. Cheminformatics
Zachary A. Rollins, Alan C. Cheng, Essam Metwally
2022 J jnl
Exploring Deep Learning of Quantum Chemical Properties for Absorption, Distribution, Metabolism, and Excretion Predictions.
J. Chem. Inf. Model.
Megan A. Lim, Song Yang, Huanghao Mai, Alan C. Cheng
2020 J jnl
Experimental Error, Kurtosis, Activity Cliffs, and Methodology: What Limits the Predictivity of Quantitative Structure-Activity Relationship Models?
J. Chem. Inf. Model.
Robert P. Sheridan, Prabha Karnachi, Matthew Tudor, Yuting Xu, Andy Liaw, Falgun Shah, Alan C. Cheng, Elizabeth Joshi, Meir Glick, Juan Alvarez
2019 J jnl
Step Change Improvement in ADMET Prediction with PotentialNet Deep Featurization.
CoRR
Evan N. Feinberg, Robert P. Sheridan, Elizabeth Joshi, Vijay S. Pande, Alan C. Cheng
2016 J jnl
Collaborating to improve the use of free-energy and other quantitative methods in drug discovery.
J. Comput. Aided Mol. Des.
Bradley Sherborne, Veerabahu Shanmugasundaram, Alan C. Cheng, Clara D. Christ, Renee L. DesJarlais, José S. Duca, Richard A. Lewis, Deborah A. Loughney, Eric S. Manas, Georgia B. McGaughey, Catherine E. Peishoff, Herman van Vlijmen
2014 J jnl
Structure-Based Druggability Assessment of the Mammalian Structural Proteome with Inclusion of Light Protein Flexibility.
PLoS Comput. Biol.
Kathryn A. Loving, Andy Lin, Alan C. Cheng
2006 J jnl
Structure-Based Identification of Small Molecule Binding Sites Using a Free Energy Model.
J. Chem. Inf. Model.
Ryan G. Coleman, Anna C. Salzberg, Alan C. Cheng
2004 — conf
Transformations and algorithms for least sum of squares hypersphere fitting.
CCCG
Michael A. Burr, Alan C. Cheng, Ryan G. Coleman, Diane L. Souvaine