diff --git a/README.md b/README.md index 30d255f..553ee8f 100644 --- a/README.md +++ b/README.md @@ -1,5 +1,7 @@ # Deep Neural Virtual Screening (DENVIS) +This repo contains instructions on how to use a REST API for the DENVIS model and reproduce the results published in the paper "DENVIS: Scalable and High-Throughput Virtual Screening Using Graph Neural Networks with Atomic and Surface Protein Pocket Features" published in JCIM. Please consider [citing](https://github.com/deeplab-ai/denvis/edit/main/README.md#citation) our work if you use the DENVIS model in your work or the produced outputs. + # Virtual screening inference REST API (Web service) We provide a webservice that performs inference for a specified protein and a small colection of ligands (maximum of 100 ligands). @@ -163,3 +165,15 @@ cd ../../../scripts conda activate denvis python parse_autodock_outputs.py ``` + +## Citation +``` +@article{doi:10.1021/acs.jcim.2c01057, +author = {Krasoulis, Agamemnon and Antonopoulos, Nick and Pitsikalis, Vassilis and Theodorakis, Stavros}, +title = {DENVIS: Scalable and High-Throughput Virtual Screening Using Graph Neural Networks with Atomic and Surface Protein Pocket Features}, +journal = {Journal of Chemical Information and Modeling}, +volume = {0}, +number = {0}, +pages = {null}, +year = {0}, +```