During this example we will consider three compounds from a lead series which we would like to try to evolve into a candidate. The compound has a good profile of ADME properties but insufficient inhibition of the target, the Serotonin transporter. In this example we will use StarDrop’s Nova module to generate new ideas for compounds to improve the potency while maintaining the balance of other properties.
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.
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.
In this study, we identified a new antimalarial with an unusual structure – the only compound in the competition to be proven active, opening up new chemistry for exploration.
In this webinar, we demonstrate how Augmented Chemistry®, a unique deep learning method, can learn from higher throughput data together with limited panel data to provide high-quality imputations for sensory properties.
In this webinar, we present eSim3D, a novel ligand-based drug design approach based on electrostatic-field and surface-shape similarity coupled with unique conformational search capabilities, offering unprecedented accuracy and performance.
Methods for modelling two enzyme families, flavin-containing monoxygenases (FMOs) and uridine 5′-diphospho-glucuronosyltransferases (UGTs), to predict reactivity to drug metabolism.
This study aimed to create a model for predicting pKa using a semi-empirical quantum mechanics (QM) approach combined with machine learning (ML).
The dissociation of a proton from a heteroatom has a significant influence on the charge distribution and interactions of a…
Introduction Existing computational models of drug metabolism are heavily focused on predicting oxidation by cytochrome P450 (CYP) enzymes, because of…
This paper describes the underlying methods and validation of the WhichP450 model, which predicts the most likely Cytochrome P450 isoforms…
This article describes the underlying methods, validation and example applications of the most recent models of Cytochrome P450 metabolism in…
Try Matched Series Analysis in this follow-along tutorial
Surflex-QMOD integrates chemical structure and activity data to produce physically-realistic models for binding affinity prediction.
Summary In this article, ‘Addressing toxicity risk when designing and selecting compounds in early drug discovery‘, we discuss the application…
Summary There are many different definitions of ‘drug-like’, with rules proposed based on property trends seen in successful drugs. In…
Summary In this study, the researchers look to solve classification quantitative structure−activity relationship (QSAR) modelling problems using Gaussian processes. They…
In J. Med. Chem., 2000, 43 (20), pp 3714–3717, Ertl et al. propose the calculation of two polar surface area values, the first reports the PSA…
Summary This article discusses Quantitative Structure – Activity relationships (QSAR) methods to predict absorption, distribution, metabolism, excretion and toxicity (ADMET)…