Conformational generation is a recurrent challenge in early phases of drug design, mostly due to the task of making sense between the number of conformers generated and their relevance for biological purposes. In this sense, ConfID, a Python-based computational tool, was designed to identify and characterize conformational populations of drug-like molecules sampled through molecular dynamics simulations. By using molecular dynamics (MD) simulations (and assuming accurate parameters are used), ConfID can identify all conformational populations sampled in the presence of solvent and quantify their relative abundance, while harnessing the benefits of MD and calculating time-dependent properties of each conformational population identified. To read a complete ConfID documentation and tutorials, access: https://github.com/sbcblab/confid
Thank you for your report. Information you provided will help us investigate further.
There was an error while sending your report. Please try again later.
You are about to open
Do you wish to proceed?
Snaps are applications packaged with all their dependencies to run on all popular Linux distributions from a single build. They update automatically and roll back gracefully.
Snaps are discoverable and installable from the Snap Store, an app store with an audience of millions.
Snap can be installed from the command line. Open the Konsole terminal and enter the following:
sudo apt update
sudo apt install snapd
To install ConfID: Conformational Identifier, simply use the following command:
sudo snap install confid
Browse and find snaps from the convenience of your desktop using the snap store snap.
Interested to find out more about snaps? Want to publish your own application? Visit snapcraft.io now.