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Journal of Chemical Information and Modeling
|
November 10, 2021
Exploring Graph Traversal Algorithms in Graph-Based Molecular Generation
Rocío Mercado, Esben J Bjerrum, Ola Engkvist
Journal of Cheminformatics
|
January 12, 2021
Molecular representations in AI-driven drug discovery: a review and practical guide
Laurianne David, Amol Thakkar, Rocío Mercado, et al.
Journal of Chemical Information and Modeling
|
May 21, 2021
Comparative Study of Deep Generative Models on Chemical Space Coverage
Jie Zhang, Rocío Mercado, Ola Engkvist, et al.
Molecular Pharmaceutics
|
June 18, 2026
Computational Identification of Active Drug Metabolites for Human Protein Targets
Sofia Larsson, Rocío Mercado, Susanne Winiwarter, et al.
Journal of Chemical Information and Modeling
|
July 5, 2023
Data Sharing in Chemistry: Lessons Learned and a Case for Mandating Structured Reaction Data
Rocío Mercado, Steven M Kearnes, Connor W Coley
Journal of Chemical Information and Modeling
|
October 11, 2022
<i>De Novo</i> Drug Design Using Reinforcement Learning with Graph-Based Deep Generative Models
Sara Romeo Atance, Juan Viguera Diez, Ola Engkvist, et al.
ACS Omega
|
November 24, 2025
Prediction of Permeability and Efflux Using Multitask Learning
Philip Ivers Ohlsson, Gian Marco Ghiandoni, Susanne Winiwarter, et al.
Journal of Cheminformatics
|
February 20, 2026
PROTAC-Splitter: a machine learning framework for automated identification of PROTAC substructures
Stefano Ribes, Ranxuan Zhang, Télio Cropsal, et al.
Journal of Chemical Information and Modeling
|
April 11, 2024
Do Chemformers Dream of Organic Matter? Evaluating a Transformer Model for Multistep Retrosynthesis
Annie M Westerlund, Siva Manohar Koki, Supriya Kancharla, et al.
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of 1
Search research articles
Search
Showing results (1-10 of 9) with videos related to
Sort By:
Page
of 1
Journal of Chemical Information and Modeling
|
November 10, 2021
Exploring Graph Traversal Algorithms in Graph-Based Molecular Generation
Rocío Mercado, Esben J Bjerrum, Ola Engkvist
Journal of Cheminformatics
|
January 12, 2021
Molecular representations in AI-driven drug discovery: a review and practical guide
Laurianne David, Amol Thakkar, Rocío Mercado, et al.
Journal of Chemical Information and Modeling
|
May 21, 2021
Comparative Study of Deep Generative Models on Chemical Space Coverage
Jie Zhang, Rocío Mercado, Ola Engkvist, et al.
Molecular Pharmaceutics
|
June 18, 2026
Computational Identification of Active Drug Metabolites for Human Protein Targets
Sofia Larsson, Rocío Mercado, Susanne Winiwarter, et al.
Journal of Chemical Information and Modeling
|
July 5, 2023
Data Sharing in Chemistry: Lessons Learned and a Case for Mandating Structured Reaction Data
Rocío Mercado, Steven M Kearnes, Connor W Coley
Journal of Chemical Information and Modeling
|
October 11, 2022
<i>De Novo</i> Drug Design Using Reinforcement Learning with Graph-Based Deep Generative Models
Sara Romeo Atance, Juan Viguera Diez, Ola Engkvist, et al.
ACS Omega
|
November 24, 2025
Prediction of Permeability and Efflux Using Multitask Learning
Philip Ivers Ohlsson, Gian Marco Ghiandoni, Susanne Winiwarter, et al.
Journal of Cheminformatics
|
February 20, 2026
PROTAC-Splitter: a machine learning framework for automated identification of PROTAC substructures
Stefano Ribes, Ranxuan Zhang, Télio Cropsal, et al.
Journal of Chemical Information and Modeling
|
April 11, 2024
Do Chemformers Dream of Organic Matter? Evaluating a Transformer Model for Multistep Retrosynthesis
Annie M Westerlund, Siva Manohar Koki, Supriya Kancharla, et al.
Page
of 1