| scholarly article | Q13442814 |
| P8978 | DBLP publication ID | journals/jcheminf/SydowMDV19 |
| P6179 | Dimensions Publication ID | 1113301019 |
| P356 | DOI | 10.1186/S13321-019-0351-X |
| P2888 | exact match | https://scigraph.springernature.com/pub.10.1186/s13321-019-0351-x |
| P932 | PMC publication ID | 6454689 |
| P698 | PubMed publication ID | 30963287 |
| P50 | author | Andrea Volkamer | Q50731316 |
| Dominique Sydow | Q59668391 | ||
| Andrea Morger | Q86834181 | ||
| Maximilian Driller | Q92959286 | ||
| P2093 | author name string | Maximilian Driller | |
| Andrea Morger | |||
| P2860 | cites work | Matplotlib: A 2D Graphics Environment | Q17278583 |
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| The Protein Data Bank | Q24515306 | ||
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| Recent Developments of the Chemistry Development Kit (CDK) - An Open-Source Java Library for Chemo- and Bioinformatics | Q27065423 | ||
| The structure of the leukemia drug imatinib bound to human quinone reductase 2 (NQO2) | Q27653890 | ||
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| PubChem Substance and Compound databases | Q27942588 | ||
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| Open source molecular modeling | Q28598346 | ||
| ChEMBL web services: streamlining access to drug discovery data and utilities | Q28647641 | ||
| The Generation of a Unique Machine Description for Chemical Structures-A Technique Developed at Chemical Abstracts Service | Q28837925 | ||
| Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings | Q28842973 | ||
| New substructure filters for removal of pan assay interference compounds (PAINS) from screening libraries and for their exclusion in bioassays | Q29615588 | ||
| Extended-connectivity fingerprints | Q29616639 | ||
| Efficient ring perception for the Chemistry Development Kit | Q30149545 | ||
| The Chemistry Development Kit (CDK) v2.0: atom typing, depiction, molecular formulas, and substructure searching | Q30149558 | ||
| Teach-Discover-Treat (TDT): collaborative computational drug discovery for neglected diseases | Q30485753 | ||
| PyPDB: a Python API for the Protein Data Bank | Q30993527 | ||
| Molecular similarity: a key technique in molecular informatics | Q31126264 | ||
| Lessons learnt from assembling screening libraries for drug discovery for neglected diseases | Q33309109 | ||
| Maximum common subgraph isomorphism algorithms for the matching of chemical structures | Q35037939 | ||
| Representation and identification of activity cliffs | Q38689897 | ||
| Virtual-screening workflow tutorials and prospective results from the Teach-Discover-Treat competition 2014 against malaria | Q41588963 | ||
| Editorial: Artificial Neural Networks as Models of Neural Information Processing | Q47383057 | ||
| Glossary of terms used in medicinal chemistry (IUPAC Recommendations 1998) | Q54260077 | ||
| Molecular similarity in medicinal chemistry. | Q54708065 | ||
| Drug Design Workshop: A Web-Based Educational Tool To Introduce Computer-Aided Drug Design to the General Public | Q56879557 | ||
| The NumPy Array: A Structure for Efficient Numerical Computation | Q57317251 | ||
| Impact of Binding Site Comparisons on Medicinal Chemistry and Rational Molecular Design | Q62835023 | ||
| Perceptual insensitivity to higher-order statistical moments of coherent random dot motion | Q90367051 | ||
| Expression and Function of the Epidermal Growth Factor Receptor in Physiology and Disease | Q100409369 | ||
| Data Structures for Statistical Computing in Python | Q104437798 | ||
| BioPandas: Working with molecular structures in pandas DataFrames | Q113308259 | ||
| P275 | copyright license | Creative Commons Attribution 4.0 International | Q20007257 |
| P6216 | copyright status | copyrighted | Q50423863 |
| P4510 | describes a project that uses | NumPy | Q197520 |
| scikit-learn | Q1026367 | ||
| Jupyter notebook file | Q70357595 | ||
| P433 | issue | 1 | |
| P407 | language of work or name | English | Q1860 |
| P921 | main subject | open-source software | Q1130645 |
| RDKit | Q54152347 | ||
| P304 | page(s) | 29 | |
| P577 | publication date | 2019-04-08 | |
| P1433 | published in | Journal of Cheminformatics | Q6294930 |
| P1476 | title | TeachOpenCADD: a teaching platform for computer-aided drug design using open source packages and data | |
| P478 | volume | 11 |
| Q115009487 | An open-source molecular builder and free energy preparation workflow |
| Q115010874 | Molecular Docking with Open Access Software: Development of an Online Laboratory Handbook and Remote Workflow for Chemistry and Pharmacy Master’s Students to Undertake Computer-Aided Drug Design |
| Q113274660 | TeachOpenCADD 2022: open source and FAIR Python pipelines to assist in structural bioinformatics and cheminformatics research |
| Q90710291 | TeachOpenCADD-KNIME: A Teaching Platform for Computer-Aided Drug Design Using KNIME Workflows |
| Q111900256 | Teaching of Biopharmaceutics in a Drug Design Course: Use of GastroPlus as Educational Software |
| Q94335553 | Towards reproducible computational drug discovery |
| Q114061419 | Using Jupyter Notebooks for re-training machine learning models |
| Q90428394 | Virtual screening web servers: designing chemical probes and drug candidates in the cyberspace |
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