Why does conformational flexibility matter in drug design?
What are conformational ensembles? A conformational ensemble is a collection of the different 3D shapes a molecule can adopt in…
In the field of computer-aided drug design, there are several logic fallacies around lines of research on methodology and validation. This article discusse these fallacies in the context of off-target predictive modeling, QSAR, molecular similarity computations, and docking, and shares practical examples which avoid these problems.
What are conformational ensembles? A conformational ensemble is a collection of the different 3D shapes a molecule can adopt in…
Desktop StarDrop Desktop StarDrop runs directly on your local Windows or Mac systems, operating within your existing IT infrastructure. For…
The QuanSA method To define a ‘pocket field’, an initial alignment of all training molecules is constructed and function parameters…