G-screen

A Scalable Receptor-Aware Virtual Screening through Flexible Ligand Alignment.

Installation

G-screen runs in a conda environment, with G-align as an extra dependency that need to be installed separately.

Conda environment

mamba env create -f environment.yml

This will create a conda environment named gscreen with all the dependencies except G-align.

G-align

G-align could be downloaded in a precompiled binary form here, or compiled from source code available on GitHub.

G-align is Linux-only and requires libomp5 to be installed. On Ubuntu, this can be done with:

sudo apt-get install libomp5

G-align must be available in $PATH environment variable for G-screen to work.

G-screen installation

Install with pip after the conda environment is activated at the project root.

pip install -U .

Examples

DUD-E SAHH target

See DUD-E SAHH target.

License and Disclaimer

G-screen is distributed under the GNU General Public License v2.0 (GPL-2.0-only).

This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation, version 2 of the License.

This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details.

You should have received a copy of the GNU General Public License along with this program in a file named LICENSE; if not, see https://www.gnu.org/licenses/.