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AI Advances Healthcare Research

by Thanos Panagiotidis | Dec 10, 2019 | In Silico Modelling, Publications and presentations

AI Advances Healthcare Research Harnessing AI for drug discovery applications will significantly speed the identification of promising drug candidates, believes Matt Segall, CEO at Optibrium. The UK-based firm, together with partners Intellegens and Medicines...

Predicting pKa Using a Combination of Quantum Mechanical and Machine Learning Methods

by Thanos Panagiotidis | Nov 18, 2019 | In Silico Modelling, Publications and presentations

Predicting pKa Using a Combination of Quantum Mechanical and Machine Learning Methods Journal of Chemical Information and Modeling. Publication Date (Web):May 1, 2020 Peter Hunt1, Layla Hosseini-Gerami2, Tomas Chrien1, Jeffrey Plante3, David J. Ponting3, Matthew...

Imputation of Assay Bioactivity Data using Deep Learning

by Thanos Panagiotidis | Feb 14, 2019 | In Silico Modelling, Publications and presentations

Imputation of Assay Bioactivity Data using Deep Learning This paper was printed in the Journal of Chemical Information and Modeling. Imputation of Assay Bioactivity Data Using Deep LearningWhitehead TM*, Irwin BWJ, Hunt P, Segall MD, Conduit GJ** (*Intellegens,...

Hydrogen Bonding: Ab Initio Accuracy From Fast Interatomic Gaussian Approximation Potentials

by Thanos Panagiotidis | Aug 23, 2018 | In Silico Modelling, Publications and presentations

Hydrogen Bonding: Ab Initio Accuracy From Fast Interatomic Gaussian Approximation Potentials Mario Öeren gave this presentation at the ACS Fall 2018 National Meeting & Exposition held in Boston, USA. Abstract Non-covalent, electrostatic interactions play a...

Deep Learning and Chemistry

by Thanos Panagiotidis | Mar 7, 2018 | In Silico Modelling, Publications and presentations

Deep Learning and Chemistry At our 2018 Drug Discovery Consultants’ Day, Professor Bobby Glen of the University of Cambridge gave an excellent overview of developments in deep learning and its application to chemistry. You can download his slides as...

Imputation of Protein Activity Data using Deep Learning Presentation 2

by Thanos Panagiotidis | Mar 7, 2018 | In Silico Modelling, Publications and presentations

Imputation of Protein Activity Data using Deep Learning Presentation 2 At Optibrium’s 2018 Drug Discovery Consultants’ Day, Dr Gareth Conduit from University of Cambridge and Intellegens Ltd. described their deep learning methods for predicting compound...
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