Search Results for "docking"

...PyRx enables Medicinal Chemists to run Virtual Screening from any platform and helps users in every step of this process - from data preparation to job submission and analysis of the results. While it is true that there is no magic button in the drug discovery process, PyRx includes docking wizard with easy-to-use user interface which makes it a valuable tool for Computer-Aided Drug Design. PyRx also includes chemical spreadsheet-like functionality and powerful visualization engine that are essential for Rational Drug Design. Please visits PyRx home page to learn more about PyRx and watch videos on how to use it.

AutoMap takes a series of poses obtained from molecular docking and applies the site, epitope and conformational mapping techniques to the poses to select likely ligand binding modes.

Extraction of binding sites of ligands and search for unknown binding sites on apoproteins. Some call it docking. Some call it binding site detections. Some call it knowledge based.

...b) a perturbations toolbox that allows to numerically assess the effect of arbitrary perturbations by integrating Gauss equations. Atmospheric drag, Sun pressure and J2 gravity potential are implemented. c) a rendez-vous and docking module that uses Clohessy-Wiltshire equations to optimize rendez-vous and docking maneuvers, assess the effect of the target's gravity field and analyze the effect of position and velocity uncertanties. d) a Simulink ADCS simulator with a focus on control law design.