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6 changes: 3 additions & 3 deletions README.md
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Expand Up @@ -23,9 +23,9 @@ The [CADD Vault](https://drugbud-suite.github.io/CADD_Vault/) includes resources
- Machine Learning Applications in Drug Design
- Fragment-Based Drug Design (FBDD)
- Datasets for Drug Design
Number of publications: 1086
Number of code repositories: 933
Number of webserver links: 140
Number of publications: 1111
Number of code repositories: 946
Number of webserver links: 147
Number of webserver links: 123


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## **BBB**
- **BBB-score**: The Blood–Brain Barrier (BBB) Score
[![Code](https://img.shields.io/github/stars/gkxiao/BBB-score?style=for-the-badge&logo=github)](https://github.com/gkxiao/BBB-score) [![Last Commit](https://img.shields.io/github/last-commit/gkxiao/BBB-score?style=for-the-badge&logo=github)](https://github.com/gkxiao/BBB-score) [![Publication](https://img.shields.io/badge/Publication-Citations:198-blue?style=for-the-badge&logo=bookstack)](https://doi.org/10.1021/acs.jmedchem.9b01220)
[![Code](https://img.shields.io/github/stars/gkxiao/BBB-score?style=for-the-badge&logo=github)](https://github.com/gkxiao/BBB-score) [![Last Commit](https://img.shields.io/github/last-commit/gkxiao/BBB-score?style=for-the-badge&logo=github)](https://github.com/gkxiao/BBB-score) [![Publication](https://img.shields.io/badge/Publication-Citations:203-blue?style=for-the-badge&logo=bookstack)](https://doi.org/10.1021/acs.jmedchem.9b01220)

## **CYP450**
- **D-CyPre**: Tool for Accurately Predicting the Site of Metabolism of Human Cytochrome P450 Metabolism
[![Code](https://img.shields.io/github/stars/67520/D-CyPre?style=for-the-badge&logo=github)](https://github.com/67520/D-CyPre) [![Last Commit](https://img.shields.io/github/last-commit/67520/D-CyPre?style=for-the-badge&logo=github)](https://github.com/67520/D-CyPre) [![Publication](https://img.shields.io/badge/Publication-Citations:20-blue?style=for-the-badge&logo=bookstack)](https://doi.org/10.1021/acs.jcim.1c00144)
[![Code](https://img.shields.io/github/stars/67520/D-CyPre?style=for-the-badge&logo=github)](https://github.com/67520/D-CyPre) [![Last Commit](https://img.shields.io/github/last-commit/67520/D-CyPre?style=for-the-badge&logo=github)](https://github.com/67520/D-CyPre) [![Publication](https://img.shields.io/badge/Publication-Citations:22-blue?style=for-the-badge&logo=bookstack)](https://doi.org/10.1021/acs.jcim.1c00144)
- **GTransCYPs**: graph transformer neural network with attention pooling for reliably predicting CYP450 inhibitors
[![Code](https://img.shields.io/github/stars/zonwoo/GTransCYPs?style=for-the-badge&logo=github)](https://github.com/zonwoo/GTransCYPs) [![Last Commit](https://img.shields.io/github/last-commit/zonwoo/GTransCYPs?style=for-the-badge&logo=github)](https://github.com/zonwoo/GTransCYPs) [![Publication](https://img.shields.io/badge/Publication-Citations:0-blue?style=for-the-badge&logo=bookstack)](https://doi.org/10.1186/s13321-024-00915-z)

## **General**
- **ADMET_XGBoost**: ADMETboost: a web server for accurate ADMET prediction
[![Code](https://img.shields.io/github/stars/smu-tao-group/ADMET_XGBoost?style=for-the-badge&logo=github)](https://github.com/smu-tao-group/ADMET_XGBoost) [![Last Commit](https://img.shields.io/github/last-commit/smu-tao-group/ADMET_XGBoost?style=for-the-badge&logo=github)](https://github.com/smu-tao-group/ADMET_XGBoost) [![Publication](https://img.shields.io/badge/Publication-Citations:36-blue?style=for-the-badge&logo=bookstack)](https://doi.org/10.1007/s00894-022-05373-8)
[![Code](https://img.shields.io/github/stars/smu-tao-group/ADMET_XGBoost?style=for-the-badge&logo=github)](https://github.com/smu-tao-group/ADMET_XGBoost) [![Last Commit](https://img.shields.io/github/last-commit/smu-tao-group/ADMET_XGBoost?style=for-the-badge&logo=github)](https://github.com/smu-tao-group/ADMET_XGBoost) [![Publication](https://img.shields.io/badge/Publication-Citations:37-blue?style=for-the-badge&logo=bookstack)](https://doi.org/10.1007/s00894-022-05373-8)
- **admet-ai**: ADMET-AI: A machine learning ADMET platform for evaluation of large-scale chemical libraries
[![Code](https://img.shields.io/github/stars/swansonk14/admet_ai?style=for-the-badge&logo=github)](https://github.com/swansonk14/admet_ai) [![Last Commit](https://img.shields.io/github/last-commit/swansonk14/admet_ai?style=for-the-badge&logo=github)](https://github.com/swansonk14/admet_ai) [![Publication](https://img.shields.io/badge/Publication-Citations:8-blue?style=for-the-badge&logo=bookstack)](https://doi.org/10.1093/bioinformatics/btae416)
[![Code](https://img.shields.io/github/stars/swansonk14/admet_ai?style=for-the-badge&logo=github)](https://github.com/swansonk14/admet_ai) [![Last Commit](https://img.shields.io/github/last-commit/swansonk14/admet_ai?style=for-the-badge&logo=github)](https://github.com/swansonk14/admet_ai) [![Publication](https://img.shields.io/badge/Publication-Citations:15-blue?style=for-the-badge&logo=bookstack)](https://doi.org/10.1093/bioinformatics/btae416)
- **ADMETlab**:
[![Code](https://img.shields.io/github/stars/ifyoungnet/ADMETlab?style=for-the-badge&logo=github)](https://github.com/ifyoungnet/ADMETlab) [![Last Commit](https://img.shields.io/github/last-commit/ifyoungnet/ADMETlab?style=for-the-badge&logo=github)](https://github.com/ifyoungnet/ADMETlab) [![Publication](https://img.shields.io/badge/Publication-Citations:50-blue?style=for-the-badge&logo=bookstack)](https://doi.org/10.1093/nar/gkae236)
[![Code](https://img.shields.io/github/stars/ifyoungnet/ADMETlab?style=for-the-badge&logo=github)](https://github.com/ifyoungnet/ADMETlab) [![Last Commit](https://img.shields.io/github/last-commit/ifyoungnet/ADMETlab?style=for-the-badge&logo=github)](https://github.com/ifyoungnet/ADMETlab) [![Publication](https://img.shields.io/badge/Publication-Citations:70-blue?style=for-the-badge&logo=bookstack)](https://doi.org/10.1093/nar/gkae236)
- **ADMETlab3.0**:
[![Publication](https://img.shields.io/badge/Publication-Citations:53-blue?style=for-the-badge&logo=bookstack)](https://doi.org/10.1093/nar/gkae236) [![Link](https://img.shields.io/badge/Link-offline-red?style=for-the-badge&logo=xamarin&logoColor=red)](https://admetlab3.scbdd.com)
[![Publication](https://img.shields.io/badge/Publication-Citations:70-blue?style=for-the-badge&logo=bookstack)](https://doi.org/10.1093/nar/gkae236) [![Link](https://img.shields.io/badge/Link-online-brightgreen?style=for-the-badge&logo=cachet&logoColor=65FF8F)](https://admetlab3.scbdd.com)
- **ChemMORT**: ChemMORT: an automatic ADMET optimization platform using deep learning and multi-objective particle swarm optimization
[![Code](https://img.shields.io/github/stars/leelasd/ChemMORT?style=for-the-badge&logo=github)](https://github.com/leelasd/ChemMORT) [![Last Commit](https://img.shields.io/github/last-commit/leelasd/ChemMORT?style=for-the-badge&logo=github)](https://github.com/leelasd/ChemMORT) [![Publication](https://img.shields.io/badge/Publication-Citations:3-blue?style=for-the-badge&logo=bookstack)](https://doi.org/10.1093/bib/bbae008)
- **Computation-ADME**:
[![Code](https://img.shields.io/github/stars/molecularinformatics/Computational-ADME?style=for-the-badge&logo=github)](https://github.com/molecularinformatics/Computational-ADME) [![Last Commit](https://img.shields.io/github/last-commit/molecularinformatics/Computational-ADME?style=for-the-badge&logo=github)](https://github.com/molecularinformatics/Computational-ADME) [![Publication](https://img.shields.io/badge/Publication-Citations:19-blue?style=for-the-badge&logo=bookstack)](https://doi.org/10.1021/acs.jcim.3c00160)
[![Code](https://img.shields.io/github/stars/molecularinformatics/Computational-ADME?style=for-the-badge&logo=github)](https://github.com/molecularinformatics/Computational-ADME) [![Last Commit](https://img.shields.io/github/last-commit/molecularinformatics/Computational-ADME?style=for-the-badge&logo=github)](https://github.com/molecularinformatics/Computational-ADME) [![Publication](https://img.shields.io/badge/Publication-Citations:21-blue?style=for-the-badge&logo=bookstack)](https://doi.org/10.1021/acs.jcim.3c00160)
- **Datagrok Admetica**: Datagrok pretrained ADME models
[![Code](https://img.shields.io/github/stars/datagrok-ai/admetica?style=for-the-badge&logo=github)](https://github.com/datagrok-ai/admetica) [![Last Commit](https://img.shields.io/github/last-commit/datagrok-ai/admetica?style=for-the-badge&logo=github)](https://github.com/datagrok-ai/admetica) [![Link](https://img.shields.io/badge/Link-online-brightgreen?style=for-the-badge&logo=cachet&logoColor=65FF8F)](https://public.datagrok.ai/browse/admetica.admeticaapp)
- **QIP**: Machine learning model that predict the ADMET (absorption, distribution, metabolism, excretion, and toxicity) properties of molecules.
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## **PK**
- **PKSmart**: This work used molecular structural fingerprints, physicochemical properties, and predicted animal PK data as features to model the human PK parameters VDss, CL, t½, fu and MRT for 1,283 unique compounds and developed a webhosted application **[PKSmart](https://pk-predictor.serve.scilifelab.se/)**, the first work that publicly releases PK models on par with industry-standard models.
[![Code](https://img.shields.io/github/stars/srijitseal/PKSmart?style=for-the-badge&logo=github)](https://github.com/srijitseal/PKSmart) [![Last Commit](https://img.shields.io/github/last-commit/srijitseal/PKSmart?style=for-the-badge&logo=github)](https://github.com/srijitseal/PKSmart) [![Publication](https://img.shields.io/badge/Publication-Citations:5-blue?style=for-the-badge&logo=bookstack)](https://doi.org/10.1101/2024.02.02.578658)
[![Code](https://img.shields.io/github/stars/srijitseal/PKSmart?style=for-the-badge&logo=github)](https://github.com/srijitseal/PKSmart) [![Last Commit](https://img.shields.io/github/last-commit/srijitseal/PKSmart?style=for-the-badge&logo=github)](https://github.com/srijitseal/PKSmart) [![Publication](https://img.shields.io/badge/Publication-Citations:7-blue?style=for-the-badge&logo=bookstack)](https://doi.org/10.1101/2024.02.02.578658)

## **Toxicity**
- **ProTox3**: Webserver for toxicity prediction
[![Publication](https://img.shields.io/badge/Publication-Citations:71-blue?style=for-the-badge&logo=bookstack)](https://doi.org/10.1093/nar/gkae303) [![Webserver](https://img.shields.io/badge/Webserver-online-brightgreen?style=for-the-badge&logo=cachet&logoColor=65FF8F)](https://tox.charite.de/protox3/)
[![Publication](https://img.shields.io/badge/Publication-Citations:95-blue?style=for-the-badge&logo=bookstack)](https://doi.org/10.1093/nar/gkae303) [![Webserver](https://img.shields.io/badge/Webserver-online-brightgreen?style=for-the-badge&logo=cachet&logoColor=65FF8F)](https://tox.charite.de/protox3/)
### **Toxicity**
- **Cyto-Safe**: Webserver for toxicity prediction
[![Code](https://img.shields.io/github/stars/LabMolUFG/cytosafe?style=for-the-badge&logo=github)](https://github.com/LabMolUFG/cytosafe) [![Last Commit](https://img.shields.io/github/last-commit/LabMolUFG/cytosafe?style=for-the-badge&logo=github)](https://github.com/LabMolUFG/cytosafe) [![Publication](https://img.shields.io/badge/Publication-Citations:0-blue?style=for-the-badge&logo=bookstack)](https://doi.org/10.1021/acs.jcim.4c01811) [![Webserver](https://img.shields.io/badge/Webserver-online-brightgreen?style=for-the-badge&logo=cachet&logoColor=65FF8F)](http://insightai.labmol.com.br/)

## **hERG**
- **CardioTox**: A robust predictor for hERG channel blockade via deep learning meta ensembling approaches
[![Code](https://img.shields.io/github/stars/Abdulk084/CardioTox?style=for-the-badge&logo=github)](https://github.com/Abdulk084/CardioTox) [![Last Commit](https://img.shields.io/github/last-commit/Abdulk084/CardioTox?style=for-the-badge&logo=github)](https://github.com/Abdulk084/CardioTox) [![Publication](https://img.shields.io/badge/Publication-Citations:29-blue?style=for-the-badge&logo=bookstack)](https://doi.org/10.1186/s13321-021-00541-z)
- **CLOP-hERG**: Contrastive Learning Optimized Pretrained Model for Representation Learning in Predicting Drug-Induced hERG Channel Blockers
[![Code](https://img.shields.io/github/stars/heshida01/CLOP-hERG?style=for-the-badge&logo=github)](https://github.com/heshida01/CLOP-hERG/blob/main/README.md) [![Last Commit](https://img.shields.io/github/last-commit/heshida01/CLOP-hERG?style=for-the-badge&logo=github)](https://github.com/heshida01/CLOP-hERG/blob/main/README.md) [![Publication](https://img.shields.io/badge/Publication-Citations:0-blue?style=for-the-badge&logo=bookstack)](https://doi.org/10.47852/bonviewMEDIN42022049)
- **hERGdb**: web-based cardiotoxicity prediction
[![Publication](https://img.shields.io/badge/Publication-Citations:43-blue?style=for-the-badge&logo=bookstack)](https://doi.org/10.1371/journal.pone.0199348) [![Webserver](https://img.shields.io/badge/Webserver-online-brightgreen?style=for-the-badge&logo=cachet&logoColor=65FF8F)](https://drugdesign.riken.jp/hERGdb/)
[![Publication](https://img.shields.io/badge/Publication-Citations:46-blue?style=for-the-badge&logo=bookstack)](https://doi.org/10.1371/journal.pone.0199348) [![Webserver](https://img.shields.io/badge/Webserver-online-brightgreen?style=for-the-badge&logo=cachet&logoColor=65FF8F)](https://drugdesign.riken.jp/hERGdb/)

## **logP**
- **OWPCP**: OWPCP: A Deep Learning Model to Predict Octanol-Water Partition Coefficient
[![Code](https://img.shields.io/github/stars/jmohammadmaleki/OWPCP?style=for-the-badge&logo=github)](https://github.com/jmohammadmaleki/OWPCP.git) [![Last Commit](https://img.shields.io/github/last-commit/jmohammadmaleki/OWPCP?style=for-the-badge&logo=github)](https://github.com/jmohammadmaleki/OWPCP.git) [![Publication](https://img.shields.io/badge/Publication-Citations:0-blue?style=for-the-badge&logo=bookstack)](https://doi.org/10.48550/arXiv.2410.18118)
- **rescoss_logp_ml**: A repository dedicated to logP prediction using machine learning, offering insights into the solubility and distribution properties of compounds.
[![Code](https://img.shields.io/github/stars/cisert/rescoss_logp_ml?style=for-the-badge&logo=github)](https://github.com/cisert/rescoss_logp_ml) [![Last Commit](https://img.shields.io/github/last-commit/cisert/rescoss_logp_ml?style=for-the-badge&logo=github)](https://github.com/cisert/rescoss_logp_ml) [![Publication](https://img.shields.io/badge/Publication-Citations:23-blue?style=for-the-badge&logo=bookstack)](https://doi.org/10.1021/acsomega.2c05607)
[![Code](https://img.shields.io/github/stars/cisert/rescoss_logp_ml?style=for-the-badge&logo=github)](https://github.com/cisert/rescoss_logp_ml) [![Last Commit](https://img.shields.io/github/last-commit/cisert/rescoss_logp_ml?style=for-the-badge&logo=github)](https://github.com/cisert/rescoss_logp_ml) [![Publication](https://img.shields.io/badge/Publication-Citations:25-blue?style=for-the-badge&logo=bookstack)](https://doi.org/10.1021/acsomega.2c05607)
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---

- **InterPro**: resource for the classification of protein sequences into families
[![Publication](https://img.shields.io/badge/Publication-Citations:0-blue?style=for-the-badge&logo=bookstack)](https://doi.org/10.1093/nar%2Fgkae1082) [![Webserver](https://img.shields.io/badge/Webserver-online-brightgreen?style=for-the-badge&logo=cachet&logoColor=65FF8F)](https://www.ebi.ac.uk/interpro)
[![Publication](https://img.shields.io/badge/Publication-Citations:3-blue?style=for-the-badge&logo=bookstack)](https://doi.org/10.1093/nar%2Fgkae1082) [![Webserver](https://img.shields.io/badge/Webserver-online-brightgreen?style=for-the-badge&logo=cachet&logoColor=65FF8F)](https://www.ebi.ac.uk/interpro)
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icon: material/select-compare
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- **SpaceCompare**: Comparison of Combinatorial Fragment Spaces
[![Publication](https://img.shields.io/badge/Publication-Citations:25-blue?style=for-the-badge&logo=bookstack)](https://doi.org/10.1021/acs.jcim.1c01378) [![Link](https://img.shields.io/badge/Link-online-brightgreen?style=for-the-badge&logo=cachet&logoColor=65FF8F)](https://www.zbh.uni-hamburg.de/en/forschung/amd/software/spacecompare.html)
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- **CHEESE**:
[![Publication](https://img.shields.io/badge/Publication-Citations:0-blue?style=for-the-badge&logo=arxiv)](https://doi.org/10.26434/chemrxiv-2024-cswth) [![Link](https://img.shields.io/badge/Link-online-brightgreen?style=for-the-badge&logo=cachet&logoColor=65FF8F)](https://cheese-docs.deepmedchem.com/)
- **Space searching in RDKit**: Searching unreasonably large chemical spaces in reasonable amounts of time.
[![Link](https://img.shields.io/badge/Link-online-brightgreen?style=for-the-badge&logo=cachet&logoColor=65FF8F)](https://greglandrum.github.io/rdkit-blog/posts/2024-12-03-introducing-synthon-search.html)
- **infiniSee**: Chemical Space navigation platform
[![Link](https://img.shields.io/badge/Link-online-brightgreen?style=for-the-badge&logo=cachet&logoColor=65FF8F)](https://www.biosolveit.de/products/infinisee/)
- **SpaceLight**: Topological Similarity Search in Large Combinatorial Fragment Spaces
[![Publication](https://img.shields.io/badge/Publication-Citations:32-blue?style=for-the-badge&logo=bookstack)](https://doi.org/10.1021/acs.jcim.0c00850) [![Link](https://img.shields.io/badge/Link-online-brightgreen?style=for-the-badge&logo=cachet&logoColor=65FF8F)](https://www.zbh.uni-hamburg.de/en/forschung/amd/software/spacelight.html)
- **SpaceMACS**: Maximum Common Substructure Searching in Combinatorial Make-on-Demand Compound Spaces
[![Publication](https://img.shields.io/badge/Publication-Citations:37-blue?style=for-the-badge&logo=bookstack)](https://doi.org/10.1021/acs.jcim.1c00640) [![Link](https://img.shields.io/badge/Link-online-brightgreen?style=for-the-badge&logo=cachet&logoColor=65FF8F)](https://www.zbh.uni-hamburg.de/en/forschung/amd/software/spacemacs.html)
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[![Code](https://img.shields.io/github/stars/iSCBTeam/ChemoDOTS?style=for-the-badge&logo=github)](https://github.com/iSCBTeam/ChemoDOTS) [![Last Commit](https://img.shields.io/github/last-commit/iSCBTeam/ChemoDOTS?style=for-the-badge&logo=github)](https://github.com/iSCBTeam/ChemoDOTS) [![Publication](https://img.shields.io/badge/Publication-Citations:0-blue?style=for-the-badge&logo=bookstack)](https://doi.org/10.1093/nar/gkae326) [![Webserver](https://img.shields.io/badge/Webserver-online-brightgreen?style=for-the-badge&logo=cachet&logoColor=65FF8F)](https://chemodots.marseille.inserm.fr/)
- **MolFinder**: an evolutionary algorithm for the global optimization of molecular properties and the extensive exploration of chemical space using SMILES (standalone)
[![Code](https://img.shields.io/github/stars/duaibeom/MolFinder?style=for-the-badge&logo=github)](https://github.com/duaibeom/MolFinder) [![Last Commit](https://img.shields.io/github/last-commit/duaibeom/MolFinder?style=for-the-badge&logo=github)](https://github.com/duaibeom/MolFinder) [![Publication](https://img.shields.io/badge/Publication-Citations:38-blue?style=for-the-badge&logo=bookstack)](https://doi.org/10.1186/s13321-021-00501-7)

## **Fragment Library Enumeration**
- **Fsees**: efficient method for exhaustively enumerating all molecules within a certain molecular subspace
[![Publication](https://img.shields.io/badge/Publication-Citations:6-blue?style=for-the-badge&logo=bookstack)](https://doi.org/10.1021/acs.jcim.6b00117) [![Link](https://img.shields.io/badge/Link-online-brightgreen?style=for-the-badge&logo=cachet&logoColor=65FF8F)](https://www.zbh.uni-hamburg.de/en/forschung/amd/software/fsees.html)
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