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Journal of Chemical Theory and Computation
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April 20, 2026
Machine-Learned Electrostatic Potentials for Accurate Hydration Free Energy Calculations
Mathias Hilfiker, Leonardo Medrano Sandonas, Alexandre Tkatchenko, et al.
Molecular Informatics
|
July 29, 2016
BIGCHEM: Challenges and Opportunities for Big Data Analysis in Chemistry
Igor V Tetko, Ola Engkvist, Uwe Koch, et al.
Chemical Science
|
June 24, 2021
Retrosynthetic accessibility score (RAscore) - rapid machine learned synthesizability classification from AI driven retrosynthetic planning
Amol Thakkar, Veronika Chadimová, Esben Jannik Bjerrum, et al.
Chemical Science
|
February 29, 2020
Datasets and their influence on the development of computer assisted synthesis planning tools in the pharmaceutical domain
Amol Thakkar, Thierry Kogej, Jean-Louis Reymond, et al.
Angewandte Chemie (International Ed. in English)
|
January 29, 2014
Heart regeneration: opportunities and challenges for drug discovery with novel chemical and therapeutic methods or agents
Alleyn T Plowright, Ola Engkvist, Adrian Gill, et al.
Journal of Medicinal Chemistry
|
January 4, 2013
Systematic exploration of dual-acting modulators from a combined medicinal chemistry and biology perspective
Aurelie Bornot, Udo Bauer, Alastair Brown, et al.
Journal of Medicinal Chemistry
|
May 1, 2020
"Ring Breaker": Neural Network Driven Synthesis Prediction of the Ring System Chemical Space
Amol Thakkar, Nidhal Selmi, Jean-Louis Reymond, et al.
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.
Drug Discovery Today
|
November 30, 2020
Uncertainty quantification in drug design
Lewis H Mervin, Simon Johansson, Elizaveta Semenova, et al.
Bioorganic & Medicinal Chemistry
|
July 19, 2021
De novo design with deep generative models based on 3D similarity scoring
Kostas Papadopoulos, Kathryn A Giblin, Jon Paul Janet, et al.
Page
of 14
Search research articles
Search
Showing results (41-50 of 135) with videos related to
Sort By:
Page
of 14
Journal of Chemical Theory and Computation
|
April 20, 2026
Machine-Learned Electrostatic Potentials for Accurate Hydration Free Energy Calculations
Mathias Hilfiker, Leonardo Medrano Sandonas, Alexandre Tkatchenko, et al.
Molecular Informatics
|
July 29, 2016
BIGCHEM: Challenges and Opportunities for Big Data Analysis in Chemistry
Igor V Tetko, Ola Engkvist, Uwe Koch, et al.
Chemical Science
|
June 24, 2021
Retrosynthetic accessibility score (RAscore) - rapid machine learned synthesizability classification from AI driven retrosynthetic planning
Amol Thakkar, Veronika Chadimová, Esben Jannik Bjerrum, et al.
Chemical Science
|
February 29, 2020
Datasets and their influence on the development of computer assisted synthesis planning tools in the pharmaceutical domain
Amol Thakkar, Thierry Kogej, Jean-Louis Reymond, et al.
Angewandte Chemie (International Ed. in English)
|
January 29, 2014
Heart regeneration: opportunities and challenges for drug discovery with novel chemical and therapeutic methods or agents
Alleyn T Plowright, Ola Engkvist, Adrian Gill, et al.
Journal of Medicinal Chemistry
|
January 4, 2013
Systematic exploration of dual-acting modulators from a combined medicinal chemistry and biology perspective
Aurelie Bornot, Udo Bauer, Alastair Brown, et al.
Journal of Medicinal Chemistry
|
May 1, 2020
"Ring Breaker": Neural Network Driven Synthesis Prediction of the Ring System Chemical Space
Amol Thakkar, Nidhal Selmi, Jean-Louis Reymond, et al.
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.
Drug Discovery Today
|
November 30, 2020
Uncertainty quantification in drug design
Lewis H Mervin, Simon Johansson, Elizaveta Semenova, et al.
Bioorganic & Medicinal Chemistry
|
July 19, 2021
De novo design with deep generative models based on 3D similarity scoring
Kostas Papadopoulos, Kathryn A Giblin, Jon Paul Janet, et al.
Page
of 14