Amol Thakkar  Amol Thakkar photo         

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Research Scientist
Zurich Research Laboratory, Zurich, Switzerland



Automatic Extraction of Reaction Templates for Synthesis Prediction
Amol Thakkar, Jean-Louis Reymond
CHIMIA 76(4), 294--294, 2022


How AI for Synthesis Can Help Tackle Challenges in Molecular Discovery: Medicinal Chemistry and Chemical Biology Highlights
Amol Thakkar, Philippe Schwaller
Chimia 75(7-8), 677--677, 2021

Artificial intelligence and automation in computer aided synthesis planning
Amol Thakkar, Simon Johansson, Kjell Jorner, David Buttar, Jean-Louis Reymond, Ola Engkvist
Reaction chemistry \& engineering 6(1), 27--51, Royal Society of Chemistry, 2021

Retrosynthetic accessibility score (RAscore)--rapid machine learned synthesizability classification from AI driven retrosynthetic planning
Amol Thakkar, Veronika Chadimov\'a, Esben Jannik Bjerrum, Ola Engkvist, Jean-Louis Reymond
Chemical science 12(9), 3339--3349, Royal Society of Chemistry, 2021


Molecular representations in AI-driven drug discovery: a review and practical guide
Laurianne David, Amol Thakkar, Roc\'\io Mercado, Ola Engkvist
Journal of Cheminformatics 12(1), 1--22, BioMed Central, 2020

Levenshtein augmentation improves performance of smiles based deep-learning synthesis prediction
Dean Sumner, Jiazhen He, Amol Thakkar, Ola Engkvist, Esben Jannik Bjerrum

AiZynthFinder: a fast, robust and flexible open-source software for retrosynthetic planning
Samuel Genheden, Amol Thakkar, Veronika Chadimov\'a, Jean-Louis Reymond, Ola Engkvist, Esben Bjerrum
Journal of cheminformatics 12(1), 1--9, BioMed Central, 2020

Artificial Applicability Labels for Improving Policies in Retrosynthesis Prediction
Esben Jannik Bjerrum, Amol Thakkar, Ola Engkvist
Machine Learning: Science and Technology 2(1), Machine Learning: Science and Technology, 2020

“Ring breaker”: neural network driven synthesis prediction of the ring system chemical space
Amol Thakkar, Nidhal Selmi, Jean-Louis Reymond, Ola Engkvist, Esben Jannik Bjerrum
Journal of medicinal chemistry 63(16), 8791--8808, American Chemical Society, 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, Ola Engkvist, Esben Jannik Bjerrum
Chemical science 11(1), 154--168, Royal Society of Chemistry, 2020


AI-assisted synthesis prediction
Simon Johansson, Amol Thakkar, Thierry Kogej, Esben Bjerrum, Samuel Genheden, Tomas Bastys, Christos Kannas, Alexander Schliep, Hongming Chen, Ola Engkvist
Drug Discovery Today: Technologies32, 65--72, Elsevier, 2019

Neural Network Guided Tree-Search Policies for Synthesis Planning
Amol Thakkar, Esben Jannik Bjerrum, Ola Engkvist, Jean-Louis Reymond
International Conference on Artificial Neural Networks, pp. 721--724, 2019


Modelling uranyl chemistry in liquid ammonia from density functional theory
Nicolas Sieffert, Amol Thakkar, Michael B\"uhl
Chemical Communications 54(74), 10431--10434, Royal Society of Chemistry, 2018

Year Unknown

Computer Aided Synthesis Prediction to Enable Augmented Chemical Discovery and Chemical Space Exploration
Amol Thakkar, Jean-Louis Reymond