Transferable machine learning interatomic potential for bond dissociation energy prediction of drug-like molecules
Predicting metabolism at an early stage is important in maximising the chance of a drug’s success. However, accurate, useful models…
Predicting routes of Phase I and II metabolism based on quantum mechanics and machine learning
This peer-reviewed paper in Xenobiotica describes a new method to determine the most likely experimentally-observed routes of metabolism and metabolites based on our WhichP450™, regioselectivity and new WhichEnzyme™ model.
Predicting regioselectivity of cytosolic SULT metabolism for drugs
This paper describes a model to predict whether a particular site on a molecule will be metabolised by cytosolic sulfotransferase enzymes (SULTs).
Predicting regioselectivity of AO, CYP, FMO and UGT metabolism using quantum mechanical simulations and machine learning
This paper describes the prediction of the regioselectivity of metabolism by AOs, FMOs and UGTs for humans and CYPs for three preclinical species.
Prediction of in vivo pharmacokinetic parameters and time – exposure curves in rats using machine learning from the chemical structure
This article is a collaboration with Intellegens, the University of Cambridge and AstraZeneca. It provides a proof-of-concept study in which Cerella™ is used to predict rat in vivo pharmacokinetic (PK) parameters and concentration–time PK profiles.
Synergy and complementarity between focused machine learning and physics-based simulation in affinity prediction
We present results on the extent to which physics-based simulation (exemplified by FEP+) and focused machine learning (exemplified by QuanSA) are complementary for ligand affinity prediction.
Imputation of sensory properties using deep learning
In this article, the team demonstrates the application of Alchemite™, a deep learning imputation method which underpins our Cerella™ technology, to physicochemical and sensory data.
Deep imputation on large-scale drug discovery data
OA paper outlining the practical applications of deep imputation on large-scale drug discovery data. It compares deep learning to traditional QSAR methods.
Predicting reactivity to drug metabolism: beyond P450s – modelling FMOs and UGTs
Methods for modelling two enzyme families, flavin-containing monoxygenases (FMOs) and uridine 5′-diphospho-glucuronosyltransferases (UGTs), to predict reactivity to drug metabolism.
Practical applications of deep learning to impute heterogeneous drug discovery data
This article outlines practical applications of deep learning on drug discovery data. It introduces some of the research behind our…
Predicting pKa using a combination of quantum mechanical and machine learning methods
This study aimed to create a model for predicting pKa using a semi-empirical quantum mechanics (QM) approach combined with machine learning (ML).
Imputation of assay bioactivity data using deep learning
This article describes a novel deep learning neural network method and its application for the imputation of bioactivity data, such…
WhichP450: a multi-class categorical model
This paper describes the underlying methods and validation of the WhichP450 model, which predicts the most likely Cytochrome P450 isoforms…
Predicting regioselectivity and lability of P450 metabolism
This article describes the underlying methods, validation and example applications of the most recent models of Cytochrome P450 metabolism in…
Addressing toxicity risk when designing and selecting compounds in early drug discovery
Summary In this article, ‘Addressing toxicity risk when designing and selecting compounds in early drug discovery‘, we discuss the application…
Gaussian processes for classification: QSAR modeling of ADMET and target activity
Summary In this study, the researchers look to solve classification quantitative structure−activity relationship (QSAR) modelling problems using Gaussian processes. They…
ADMET property prediction: The state of the art and current challenges
Summary This article discusses Quantitative Structure – Activity relationships (QSAR) methods to predict absorption, distribution, metabolism, excretion and toxicity (ADMET)…
Automatic QSAR modeling of ADME properties: blood-brain barrier penetration and aqueous solubility
Summary In this study, our researchers combined an automatic model generation process for building QSAR models with the Gaussian Processes…
Gaussian processes for classification
In this article, Olga describes how we extend the application of Gaussian Processes technique to classification problems. These computational techniques…