Avoiding missed opportunities by analysing the sensitivity of our decisions
In this webinar we discussed how you can ensure that you don’t miss valuable opportunities due to the criteria used…
Matched Series for SAR Analysis
Try Matched Series Analysis in this follow-along tutorial
Knowledge-guided docking: accurate prospective prediction of bound configurations of novel ligands using Surflex-Dock
We present an approach that uses structural information known prior to a particular cutoff-date to make predictions on ligands whose bounds structures were determined later. The knowledge-guided docking protocol was tested on a set of ten protein targets using a total of 949 ligands.
A structure-guided approach for protein pocket modeling and affinity prediction
We present a hybrid structure-guided strategy that combines molecular similarity, docking, and multiple-instance learning such that information from protein structures can be used to inform models of structure–activity relationships.
Chemical Structural Novelty: On-Targets and Off-Targets
To compare chemical structures, we can look at a number of 2D and 3D characteristics. In this paper, a group of 358 drugs with overlapping pharmacology were assessed for chemical similarity, using a new framework.
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…