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Tiago Janela
Tiago Janela
University of Bonn
在 bit.uni-bonn.de 的电子邮件经过验证
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Simple nearest-neighbour analysis meets the accuracy of compound potency predictions using complex machine learning models
T Janela, J Bajorath
Nature Machine Intelligence 4 (12), 1246-1255, 2022
342022
Introducing a chemically intuitive core-substituent fingerprint designed to explore structural requirements for effective similarity searching and machine learning
T Janela, K Takeuchi, J Bajorath
Molecules 27 (7), 2331, 2022
82022
Large-scale predictions of compound potency with original and modified activity classes reveal general prediction characteristics and intrinsic limitations of conventional …
T Janela, J Bajorath
Pharmaceuticals 16 (4), 530, 2023
42023
Rationalizing general limitations in assessing and comparing methods for compound potency prediction
T Janela, J Bajorath
Scientific Reports 13 (1), 17816, 2023
32023
Predicting potent compounds using a conditional variational autoencoder based upon a new structure–potency fingerprint
T Janela, K Takeuchi, J Bajorath
Biomolecules 13 (2), 393, 2023
22023
Uncovering and tackling fundamental limitations of compound potency predictions using machine learning models
T Janela, J Bajorath
Cell Reports Physical Science 5 (6), 2024
12024
Anatomy of potency predictions focusing on structural analogues with increasing potency differences including activity cliffs
T Janela, J Bajorath
Journal of Chemical Information and Modeling 63 (22), 7032-7044, 2023
12023
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