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

@@ -4,7 +4,7 @@
 
 ![KinFragLib workflow](./docs/img/toc_github_kinfraglib.png)
 
-Please note that this repository is constantly updated. You can retrieve the repository state for the published KinFragLib paper in release [v1.0.0](https://github.com/volkamerlab/KinFragLib/releases/tag/v1.0.0).
+Please note that this repository is constantly updated, hence the statistics and numbers derive from the paper. You can retrieve the repository state for the published KinFragLib paper in release [v1.0.0](https://github.com/volkamerlab/KinFragLib/releases/tag/v1.0.0).
 
 ## Table of contents
 
@@ -61,8 +61,13 @@ fragments in order to generate novel potential inhibitors.
     # Change to KinFragLib directory
     cd /path/to/KinFragLib   
 
-    # Create and activate environment
+    # Create environment
+    # Hint: if conda is too slow, consider mamba instead
     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 +100,7 @@ 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 +116,19 @@ note ={PMID: 33155465},
 URL = {https://doi.org/10.1021/acs.jcim.0c00839}
 }
 ```
+## List of publications
+- https://pubs.acs.org/doi/full/10.1021/acs.jcim.1c00608 
+- https://www.sciencedirect.com/science/article/pii/S2001037023003495
+
+- https://doi.org/10.1021/acs.jmedchem.1c01803 ?
+- https://10.1021/acs.jmedchem.2c00931 ?
+- https://pubs.acs.org/doi/full/10.1021/acs.jcim.1c00630 ?
+- https://www.sciencedirect.com/science/article/pii/S1359644622001337 ?
+- https://pubs.acs.org/doi/full/10.1021/acs.jcim.2c00050 (does not use kinfraglib but uses methodology) ?
+
+- https://chemrxiv.org/engage/chemrxiv/article-details/658441f7e9ebbb4db96d98e8
+- https://chemrxiv.org/engage/chemrxiv/article-details/60c759054c89195d4ead4ccd
+
+
+
+