Drug Discovery Applications Archives

Application of the Alchemite deep-learning methodology to categorical modelling of PK endpoints – ACS National Meeting, 2023

by John.norman | Mar 31, 2023 | Drug Discovery Applications, Publications and presentations

Application of the Alchemite deep-learning methodology to categorical modelling of PK endpoints – ACS National Meeting, 2023 Presentation slides on the Application of the Alchemite deep-learning methodology to categorical modelling of PK endpoints.Charlotte...

Reaction Based Enumeration: Lessons learned in designing a workflow that chemists want to use – ACS National Meeting, 2023

by John.norman | Mar 28, 2023 | Drug Discovery Applications, Publications and presentations

Reaction Based Enumeration: Lessons learned in designing a workflow that chemists want to use – ACS National Meeting, 2023 Presentation slides on Reaction based enumeration: Lessons learned in designing a workflow that chemists want to use.Tamsin Mansley gave...

Prediction of In Vivo Pharmacokinetic Parameters and Time–Exposure Curves in Rats Using Machine Learning from the Chemical Structure

by mchenery | Apr 12, 2022 | Drug Discovery Applications, Multi-Parameter Optimisation, Publications and presentations

O. Obrezanova, A. Martinsson, T. Whitehead, S. Mahmoud, A. Bender, F. Miljković, P. Grabowski, B. Irwin, I. Oprisiu, G. Conduit, M. Segall, G. F. Smith, B. Williamson, S. Winiwarter, and N. Greene Mol. Pharmaceutics 2022, 19, 5, 1488–1504 DOI:...

Imputation of sensory properties using deep learning – ACS Spring 22

by Marina Chenery | Mar 21, 2022 | Drug Discovery Applications, Publications and presentations

Imputation of sensory properties using deep learning – ACS Spring 22 Presentation slides on the imputation of sensory properties. Dmitriy Chekmarev (IFF) and Samar Mahmoud (Optibrium) gave this talk on 20 March 2022 at the ACS National Meeting and Exposition,...

Experimental Validation of Predictive Models in a Series of Novel Antimalarials

by mchenery | Nov 8, 2021 | Drug Discovery Applications, General, Publications and presentations

E. G. Tse, L. Aithani, M. Anderson, J. Cardoso-Silva, G. Cincilla, G. J. Conduit, M. Galushka, D. Guan, I. Hallyburton, B. W. J. Irwin, K. Kirk, A. M. Lehane, J. C. R. Lindblom, R. Lui, S. Matthews, J. McCulloch, A. Motion, H. L. Ng, M. Öeren, M. N. Robertson, V....

Practical Applications of Deep Learning to Impute Heterogeneous Drug Discovery Data

by Marina Chenery | Apr 29, 2020 | Drug Discovery Applications, Publications and presentations

Practical Applications of Deep Learning to Impute Heterogeneous Drug Discovery Data B. W. J. Irwin, J. Levell, T. M. Whitehead, M. D. Segall, G. J. Conduit, J. Chem. Inf. Model. 2020, 60, 6, 2848–2857DOI: 10.1021/acs.jcim.0c00443 This article outlines practical...

« Older Entries

Application of the Alchemite deep-learning methodology to categorical modelling of PK endpoints – ACS National Meeting, 2023

Reaction Based Enumeration: Lessons learned in designing a workflow that chemists want to use – ACS National Meeting, 2023

Prediction of In Vivo Pharmacokinetic Parameters and Time–Exposure Curves in Rats Using Machine Learning from the Chemical Structure

Imputation of sensory properties using deep learning – ACS Spring 22

Experimental Validation of Predictive Models in a Series of Novel Antimalarials

Practical Applications of Deep Learning to Impute Heterogeneous Drug Discovery Data

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