Predicting absolute aqueous solubility by applying a machine learning model for an artificially liquid-state as proxy for the solid-state

Author:

Gheta Sadra Kashef Ol,Bonin Anne,Gerlach Thomas,Göller Andreas H.

Publisher

Springer Science and Business Media LLC

Subject

Physical and Theoretical Chemistry,Computer Science Applications,Drug Discovery

Reference160 articles.

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4. Göller AH, Kuhnke L, Montanari F, Bonin A, Schneckener S, ter Laak A, Wichard J, Lobell M, Hillisch A (2020) Bayer’s in silico ADMET platform: a journey of machine learning over the past two decades. Drug Discov Today 25(9):1702–1709

5. Göller AH, Kuhnke L, ter Laak A, Meier K, Hillisch A (2022) Machine learning applied to the modeling of pharmacological and ADMET absorption, distribution, metabolism, excretion and toxicity (ADMET) endpoints. In: Heifetz A (ed) Artificial intelligence in drug design. New York, Springer, pp 61–101

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