Update 2023

CITATION.bib

@@ -0,0 +1,12 @@
+@article{doi:10.1021/acs.jcim.0c00839,
+author = {Sydow, Dominique and Schmiel, Paula and Mortier, Jérémie and Volkamer, Andrea},
+title = {KinFragLib: Exploring the Kinase Inhibitor Space Using Subpocket-Focused Fragmentation and Recombination},
+journal = {Journal of Chemical Information and Modeling},
+volume = {60},
+number = {12},
+pages = {6081-6094},
+year = {2020},
+doi = {10.1021/acs.jcim.0c00839},
+note ={PMID: 33155465},
+URL = {https://doi.org/10.1021/acs.jcim.0c00839}
+}

README.md

@@ -61,8 +61,12 @@ fragments in order to generate novel potential inhibitors.
     # Change to KinFragLib directory
     cd /path/to/KinFragLib   
 
-    # Create and activate environment
+    # Create environment
     conda env create -f environment.yml
+    # When using a MacBook with an M1 chip you may need instead:
+    CONDA_SUBDIR=osx-64 conda env create -f environment.yml
+
+    # Activate environment
     conda activate kinfraglib
 
     # Install the kinfraglib pip package
@@ -95,7 +99,7 @@ This resource is licensed under the [MIT](https://opensource.org/licenses/MIT) l
 
 ## Citation
 
-Sydow, D., Schmiel, P., Mortier, J., and Volkamer, A. KinFragLib: Exploring the Kinase Inhibitor Space Using Subpocket-Focused Fragmentation and Recombination. J. Chem. Inf. Model. 2020. https://pubs.acs.org/doi/abs/10.1021/acs.jcim.0c00839
+[Sydow, D., Schmiel, P., Mortier, J., and Volkamer, A. KinFragLib: Exploring the Kinase Inhibitor Space Using Subpocket-Focused Fragmentation and Recombination. J. Chem. Inf. Model. 2020. https://pubs.acs.org/doi/abs/10.1021/acs.jcim.0c00839](CITATION.bib)
 
 ```bib
 @article{doi:10.1021/acs.jcim.0c00839,
@@ -111,3 +115,4 @@ note ={PMID: 33155465},
 URL = {https://doi.org/10.1021/acs.jcim.0c00839}
 }
 ```
+## List of publications