Quantitative structure–activity relationship (English Wikipedia)

Analysis of information sources in references of the Wikipedia article "Quantitative structure–activity relationship" in English language version.

refsWebsite

Global rank English rank

42doi.org

2^nd place

40nih.gov

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8semanticscholar.org

11^th place

8^th place

4harvard.edu

18^th place

17^th place

3arxiv.org

69^th place

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2worldcat.org

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1wiley.com

222^nd place

297^th place

1springer.com

274^th place

309^th place

1books.google.com

3^rd place

1handle.net

102^nd place

76^th place

1figshare.com

5,893^rd place

3,320^th place

1zenodo.org

621^st place

380^th place

1europa.eu

68^th place

117^th place

1jmlr.org

low place

arxiv.org

Jastrzębski, Stanisław; Leśniak, Damian; Czarnecki, Wojciech Marian (8 March 2018). "Learning to SMILE(S)". arXiv:1602.06289 [cs.CL].
Bjerrum, Esben Jannik (17 May 2017). "SMILES Enumeration as Data Augmentation for Neural Network Modeling of Molecules". arXiv:1703.07076 [cs.LG].
Kearnes, Steven; McCloskey, Kevin; Berndl, Marc; Pande, Vijay; Riley, Patrick (1 August 2016). "Molecular graph convolutions: moving beyond fingerprints". Journal of Computer-Aided Molecular Design. 30 (8): 595–608. arXiv:1603.00856. Bibcode:2016JCAMD..30..595K. doi:10.1007/s10822-016-9938-8. PMC 5028207. PMID 27558503.

books.google.com

Roy K, Kar S, Das RN (2015). "Chapter 1.2: What is QSAR? Definitions and Formulism". A primer on QSAR/QSPR modeling: Fundamental Concepts. New York: Springer-Verlag Inc. pp. 2–6. ISBN 978-3-319-17281-1.

doi.org

Todeschini, Roberto; Consonni, Viviana (2009). Molecular Descriptors for Chemoinformatics. Methods and Principles in Medicinal Chemistry. Vol. 41. Wiley. doi:10.1002/9783527628766. ISBN 978-3-527-31852-0.
Mauri, Andrea; Consonni, Viviana; Todeschini, Roberto (2017). "Molecular Descriptors". Handbook of Computational Chemistry. Springer International Publishing. pp. 2065–2093. doi:10.1007/978-3-319-27282-5_51. ISBN 978-3-319-27282-5.
Ghasemi, Pérez-Sánchez; Mehri, Pérez-Garrido (2018). "Neural network and deep-learning algorithms used in QSAR studies: merits and drawbacks". Drug Discovery Today. 23 (10): 1784–1790. doi:10.1016/j.drudis.2018.06.016. PMID 29936244. S2CID 49418479.
Nantasenamat C, Isarankura-Na-Ayudhya C, Naenna T, Prachayasittikul V (2009). "A practical overview of quantitative structure-activity relationship". Excli Journal. 8: 74–88. doi:10.17877/DE290R-690.
Nantasenamat C, Isarankura-Na-Ayudhya C, Prachayasittikul V (Jul 2010). "Advances in computational methods to predict the biological activity of compounds". Expert Opinion on Drug Discovery. 5 (7): 633–54. doi:10.1517/17460441.2010.492827. PMID 22823204. S2CID 17622541.
Yousefinejad S, Hemmateenejad B (2015). "Chemometrics tools in QSAR/QSPR studies: A historical perspective". Chemometrics and Intelligent Laboratory Systems. 149, Part B: 177–204. doi:10.1016/j.chemolab.2015.06.016.
Tropsha A, Gramatica P, Gombar VJ (2003). "The Importance of Being Earnest: Validation is the Absolute Essential for Successful Application and Interpretation of QSPR Models". QSAR Comb. Sci. 22: 69–77. doi:10.1002/qsar.200390007.
Gramatica P (2007). "Principles of QSAR models validation: internal and external". QSAR Comb. Sci. 26 (5): 694–701. doi:10.1002/qsar.200610151. hdl:11383/1668881.
Ruusmann, V.; Sild, S.; Maran, U. (2015). "QSAR DataBank repository: open and linked qualitative and quantitative structure–activity relationship models". Journal of Cheminformatics. 7: 32. doi:10.1186/s13321-015-0082-6. PMC 4479250. PMID 26110025.
Chirico N, Gramatica P (Aug 2012). "Real external predictivity of QSAR models. Part 2. New intercomparable thresholds for different validation criteria and the need for scatter plot inspection". Journal of Chemical Information and Modeling. 52 (8): 2044–58. doi:10.1021/ci300084j. PMID 22721530.
Tropsha, Alexander (2010). "Best Practices for QSAR Model Development, Validation, and Exploitation". Molecular Informatics. 29 (6–7): 476–488. doi:10.1002/minf.201000061. ISSN 1868-1743. PMID 27463326. S2CID 23564249.
Patani GA, LaVoie EJ (Dec 1996). "Bioisosterism: A Rational Approach in Drug Design". Chemical Reviews. 96 (8): 3147–3176. doi:10.1021/cr950066q. PMID 11848856.
Thompson SJ, Hattotuwagama CK, Holliday JD, Flower DR (2006). "On the hydrophobicity of peptides: Comparing empirical predictions of peptide log P values". Bioinformation. 1 (7): 237–41. doi:10.6026/97320630001237. PMC 1891704. PMID 17597897.
Wildman SA, Crippen GM (1999). "Prediction of physicochemical parameters by atomic contributions". J. Chem. Inf. Comput. Sci. 39 (5): 868–873. doi:10.1021/ci990307l.
Manoharan P, Vijayan RS, Ghoshal N (Oct 2010). "Rationalizing fragment based drug discovery for BACE1: insights from FB-QSAR, FB-QSSR, multi objective (MO-QSPR) and MIF studies". Journal of Computer-Aided Molecular Design. 24 (10): 843–64. Bibcode:2010JCAMD..24..843M. doi:10.1007/s10822-010-9378-9. PMID 20740315. S2CID 1171860.
Prasanth Kumar S, Jasrai YT, Pandya HA, Rawal RM (November 2013). "Pharmacophore-similarity-based QSAR (PS-QSAR) for group-specific biological activity predictions". Journal of Biomolecular Structure & Dynamics. 33 (1): 56–69. doi:10.1080/07391102.2013.849618. PMID 24266725. S2CID 45364247.
Dietterich TG, Lathrop RH, Lozano-Pérez T (1997). "Solving the multiple instance problem with axis-parallel rectangles". Artificial Intelligence. 89 (1–2): 31–71. doi:10.1016/S0004-3702(96)00034-3.
Caruthers JM, Lauterbach JA, Thomson KT, Venkatasubramanian V, Snively CM, Bhan A, Katare S, Oskarsdottir G (2003). "Catalyst design: knowledge extraction from high-throughput experimentation". J. Catal. 216 (1–2): 3776–3777. doi:10.1016/S0021-9517(02)00036-2.
Manz TA, Phomphrai K, Medvedev G, Krishnamurthy BB, Sharma S, Haq J, Novstrup KA, Thomson KT, Delgass WN, Caruthers JM, Abu-Omar MM (Apr 2007). "Structure-activity correlation in titanium single-site olefin polymerization catalysts containing mixed cyclopentadienyl/aryloxide ligation". Journal of the American Chemical Society. 129 (13): 3776–7. doi:10.1021/ja0640849. PMID 17348648.
Manz TA, Caruthers JM, Sharma S, Phomphrai K, Thomson KT, Delgass WN, Abu-Omar MM (2012). "Structure–Activity Correlation for Relative Chain Initiation to Propagation Rates in Single-Site Olefin Polymerization Catalysis". Organometallics. 31 (2): 602–618. doi:10.1021/om200884x.
Mayr, Andreas; Klambauer, Günter; Unterthiner, Thomas; Steijaert, Marvin; Wegner, Jörg K.; Ceulemans, Hugo; Clevert, Djork-Arné; Hochreiter, Sepp (20 June 2018). "Large-scale comparison of machine learning methods for drug target prediction on ChEMBL". Chemical Science. 9 (24): 5441–5451. doi:10.1039/c8sc00148k. PMC 6011237. PMID 30155234.
Merkwirth, Christian; Lengauer, Thomas (1 September 2005). "Automatic Generation of Complementary Descriptors with Molecular Graph Networks". Journal of Chemical Information and Modeling. 45 (5): 1159–1168. doi:10.1021/ci049613b. PMID 16180893.
Kearnes, Steven; McCloskey, Kevin; Berndl, Marc; Pande, Vijay; Riley, Patrick (1 August 2016). "Molecular graph convolutions: moving beyond fingerprints". Journal of Computer-Aided Molecular Design. 30 (8): 595–608. arXiv:1603.00856. Bibcode:2016JCAMD..30..595K. doi:10.1007/s10822-016-9938-8. PMC 5028207. PMID 27558503.
Jiang, Dejun; Wu, Zhenxing; Hsieh, Chang-Yu; Chen, Guangyong; Liao, Ben; Wang, Zhe; Shen, Chao; Cao, Dongsheng; Wu, Jian; Hou, Tingjun (17 February 2021). "Could graph neural networks learn better molecular representation for drug discovery? A comparison study of descriptor-based and graph-based models". Journal of Cheminformatics. 13 (1): 12. doi:10.1186/s13321-020-00479-8. PMC 7888189. PMID 33597034.
van Tilborg, Derek; Alenicheva, Alisa; Grisoni, Francesca (12 December 2022). "Exposing the Limitations of Molecular Machine Learning with Activity Cliffs". Journal of Chemical Information and Modeling. 62 (23): 5938–5951. doi:10.1021/acs.jcim.2c01073. PMC 9749029. PMID 36456532.
Dossetter AG, Griffen EJ, Leach AG (2013). "Matched molecular pair analysis in drug discovery". Drug Discovery Today. 18 (15–16): 724–31. doi:10.1016/j.drudis.2013.03.003. PMID 23557664.
Sushko Y, Novotarskyi S, Körner R, Vogt J, Abdelaziz A, Tetko IV (2014). "Prediction-driven matched molecular pairs to interpret QSARs and aid the molecular optimization process". Journal of Cheminformatics. 6 (1): 48. doi:10.1186/s13321-014-0048-0. PMC 4272757. PMID 25544551.
Tong W, Hong H, Xie Q, Shi L, Fang H, Perkins R (April 2005). "Assessing QSAR Limitations – A Regulatory Perspective". Current Computer-Aided Drug Design. 1 (2): 195–205. doi:10.2174/1573409053585663.
Dearden JC (2003). "In silico prediction of drug toxicity". Journal of Computer-Aided Molecular Design. 17 (2–4): 119–27. Bibcode:2003JCAMD..17..119D. doi:10.1023/A:1025361621494. PMID 13677480. S2CID 21518449.
Roy K (Dec 2007). "On some aspects of validation of predictive quantitative structure-activity relationship models". Expert Opinion on Drug Discovery. 2 (12): 1567–77. doi:10.1517/17460441.2.12.1567. PMID 23488901. S2CID 21305783.
Sahigara, Faizan; Mansouri, Kamel; Ballabio, Davide; Mauri, Andrea; Consonni, Viviana; Todeschini, Roberto (2012). "Comparison of Different Approaches to Define the Applicability Domain of QSAR Models". Molecules. 17 (5): 4791–4810. doi:10.3390/molecules17054791. PMC 6268288. PMID 22534664.
Leonard JT, Roy K (2006). "On selection of training and test sets for the development of predictive QSAR models". QSAR & Combinatorial Science. 25 (3): 235–251. doi:10.1002/qsar.200510161.
Roy PP, Leonard JT, Roy K (2008). "Exploring the impact of size of training sets for the development of predictive QSAR models". Chemometrics and Intelligent Laboratory Systems. 90 (1): 31–42. doi:10.1016/j.chemolab.2007.07.004.
Put R, Vander Heyden Y (Oct 2007). "Review on modelling aspects in reversed-phase liquid chromatographic quantitative structure-retention relationships". Analytica Chimica Acta. 602 (2): 164–72. doi:10.1016/j.aca.2007.09.014. PMID 17933600.
Pratim Roy P, Paul S, Mitra I, Roy K (2009). "On two novel parameters for validation of predictive QSAR models". Molecules. 14 (5): 1660–701. doi:10.3390/molecules14051660. PMC 6254296. PMID 19471190.
Chirico N, Gramatica P (Sep 2011). "Real external predictivity of QSAR models: how to evaluate it? Comparison of different validation criteria and proposal of using the concordance correlation coefficient". Journal of Chemical Information and Modeling. 51 (9): 2320–35. doi:10.1021/ci200211n. PMID 21800825.
Fraczkiewicz, R (2013). "In Silico Prediction of Ionization". In Reedijk, J (ed.). Reference Module in Chemistry, Molecular Sciences and Chemical Engineering. Reference Module in Chemistry, Molecular Sciences and Chemical Engineering [Online]. Vol. 5. Amsterdam, the Netherlands: Elsevier. doi:10.1016/B978-0-12-409547-2.02610-X. ISBN 9780124095472.
Freyhult EK, Andersson K, Gustafsson MG (Apr 2003). "Structural modeling extends QSAR analysis of antibody-lysozyme interactions to 3D-QSAR". Biophysical Journal. 84 (4): 2264–72. Bibcode:2003BpJ....84.2264F. doi:10.1016/S0006-3495(03)75032-2. PMC 1302793. PMID 12668435.
Fioravanzo, E.; Bassan, A.; Pavan, M.; Mostrag-Szlichtyng, A.; Worth, A. P. (2012-04-01). "Role of in silico genotoxicity tools in the regulatory assessment of pharmaceutical impurities". SAR and QSAR in Environmental Research. 23 (3–4): 257–277. doi:10.1080/1062936X.2012.657236. ISSN 1062-936X. PMID 22369620. S2CID 2714861.
Lavecchia A (Mar 2015). "Machine-learning approaches in drug discovery: methods and applications". Drug Discovery Today. 20 (3): 318–31. doi:10.1016/j.drudis.2014.10.012. PMID 25448759.
Stålring JC, Carlsson LA, Almeida P, Boyer S (2011). "AZOrange - High performance open source machine learning for QSAR modeling in a graphical programming environment". Journal of Cheminformatics. 3: 28. doi:10.1186/1758-2946-3-28. PMC 3158423. PMID 21798025.
Mauri, Andrea; Bertola, Matteo (2022). "Alvascience: A New Software Suite for the QSAR Workflow Applied to the Blood–Brain Barrier Permeability". International Journal of Molecular Sciences. 23 (12882): 12882. doi:10.3390/ijms232112882. PMC 9655980. PMID 36361669.

europa.eu

ema.europa.eu

ICH M7 Assessment and control of DNA reactive (mutagenic) impurities in pharmaceuticals to limit potential carcinogenic risk - Scientific guideline [1]

figshare.com

Prasanth Kumar S, Jasrai YT, Pandya HA, Rawal RM (November 2013). "Pharmacophore-similarity-based QSAR (PS-QSAR) for group-specific biological activity predictions". Journal of Biomolecular Structure & Dynamics. 33 (1): 56–69. doi:10.1080/07391102.2013.849618. PMID 24266725. S2CID 45364247.

handle.net

hdl.handle.net

Gramatica P (2007). "Principles of QSAR models validation: internal and external". QSAR Comb. Sci. 26 (5): 694–701. doi:10.1002/qsar.200610151. hdl:11383/1668881.

harvard.edu

ui.adsabs.harvard.edu

Manoharan P, Vijayan RS, Ghoshal N (Oct 2010). "Rationalizing fragment based drug discovery for BACE1: insights from FB-QSAR, FB-QSSR, multi objective (MO-QSPR) and MIF studies". Journal of Computer-Aided Molecular Design. 24 (10): 843–64. Bibcode:2010JCAMD..24..843M. doi:10.1007/s10822-010-9378-9. PMID 20740315. S2CID 1171860.
Kearnes, Steven; McCloskey, Kevin; Berndl, Marc; Pande, Vijay; Riley, Patrick (1 August 2016). "Molecular graph convolutions: moving beyond fingerprints". Journal of Computer-Aided Molecular Design. 30 (8): 595–608. arXiv:1603.00856. Bibcode:2016JCAMD..30..595K. doi:10.1007/s10822-016-9938-8. PMC 5028207. PMID 27558503.
Dearden JC (2003). "In silico prediction of drug toxicity". Journal of Computer-Aided Molecular Design. 17 (2–4): 119–27. Bibcode:2003JCAMD..17..119D. doi:10.1023/A:1025361621494. PMID 13677480. S2CID 21518449.
Freyhult EK, Andersson K, Gustafsson MG (Apr 2003). "Structural modeling extends QSAR analysis of antibody-lysozyme interactions to 3D-QSAR". Biophysical Journal. 84 (4): 2264–72. Bibcode:2003BpJ....84.2264F. doi:10.1016/S0006-3495(03)75032-2. PMC 1302793. PMID 12668435.

jmlr.org

Fabian Pedregosa; Gaël Varoquaux; Alexandre Gramfort; Vincent Michel; Bertrand Thirion; Olivier Grisel; Mathieu Blondel; Peter Prettenhofer; Ron Weiss; Vincent Dubourg; Jake Vanderplas; Alexandre Passos; David Cournapeau; Matthieu Perrot; Édouard Duchesnay (2011). "scikit-learn: Machine Learning in Python". Journal of Machine Learning Research. 12: 2825–2830.

nih.gov

pubmed.ncbi.nlm.nih.gov

Ghasemi, Pérez-Sánchez; Mehri, Pérez-Garrido (2018). "Neural network and deep-learning algorithms used in QSAR studies: merits and drawbacks". Drug Discovery Today. 23 (10): 1784–1790. doi:10.1016/j.drudis.2018.06.016. PMID 29936244. S2CID 49418479.
Nantasenamat C, Isarankura-Na-Ayudhya C, Prachayasittikul V (Jul 2010). "Advances in computational methods to predict the biological activity of compounds". Expert Opinion on Drug Discovery. 5 (7): 633–54. doi:10.1517/17460441.2010.492827. PMID 22823204. S2CID 17622541.
Ruusmann, V.; Sild, S.; Maran, U. (2015). "QSAR DataBank repository: open and linked qualitative and quantitative structure–activity relationship models". Journal of Cheminformatics. 7: 32. doi:10.1186/s13321-015-0082-6. PMC 4479250. PMID 26110025.
Chirico N, Gramatica P (Aug 2012). "Real external predictivity of QSAR models. Part 2. New intercomparable thresholds for different validation criteria and the need for scatter plot inspection". Journal of Chemical Information and Modeling. 52 (8): 2044–58. doi:10.1021/ci300084j. PMID 22721530.
Tropsha, Alexander (2010). "Best Practices for QSAR Model Development, Validation, and Exploitation". Molecular Informatics. 29 (6–7): 476–488. doi:10.1002/minf.201000061. ISSN 1868-1743. PMID 27463326. S2CID 23564249.
Patani GA, LaVoie EJ (Dec 1996). "Bioisosterism: A Rational Approach in Drug Design". Chemical Reviews. 96 (8): 3147–3176. doi:10.1021/cr950066q. PMID 11848856.
Thompson SJ, Hattotuwagama CK, Holliday JD, Flower DR (2006). "On the hydrophobicity of peptides: Comparing empirical predictions of peptide log P values". Bioinformation. 1 (7): 237–41. doi:10.6026/97320630001237. PMC 1891704. PMID 17597897.
Manoharan P, Vijayan RS, Ghoshal N (Oct 2010). "Rationalizing fragment based drug discovery for BACE1: insights from FB-QSAR, FB-QSSR, multi objective (MO-QSPR) and MIF studies". Journal of Computer-Aided Molecular Design. 24 (10): 843–64. Bibcode:2010JCAMD..24..843M. doi:10.1007/s10822-010-9378-9. PMID 20740315. S2CID 1171860.
Prasanth Kumar S, Jasrai YT, Pandya HA, Rawal RM (November 2013). "Pharmacophore-similarity-based QSAR (PS-QSAR) for group-specific biological activity predictions". Journal of Biomolecular Structure & Dynamics. 33 (1): 56–69. doi:10.1080/07391102.2013.849618. PMID 24266725. S2CID 45364247.
Manz TA, Phomphrai K, Medvedev G, Krishnamurthy BB, Sharma S, Haq J, Novstrup KA, Thomson KT, Delgass WN, Caruthers JM, Abu-Omar MM (Apr 2007). "Structure-activity correlation in titanium single-site olefin polymerization catalysts containing mixed cyclopentadienyl/aryloxide ligation". Journal of the American Chemical Society. 129 (13): 3776–7. doi:10.1021/ja0640849. PMID 17348648.
Mayr, Andreas; Klambauer, Günter; Unterthiner, Thomas; Steijaert, Marvin; Wegner, Jörg K.; Ceulemans, Hugo; Clevert, Djork-Arné; Hochreiter, Sepp (20 June 2018). "Large-scale comparison of machine learning methods for drug target prediction on ChEMBL". Chemical Science. 9 (24): 5441–5451. doi:10.1039/c8sc00148k. PMC 6011237. PMID 30155234.
Merkwirth, Christian; Lengauer, Thomas (1 September 2005). "Automatic Generation of Complementary Descriptors with Molecular Graph Networks". Journal of Chemical Information and Modeling. 45 (5): 1159–1168. doi:10.1021/ci049613b. PMID 16180893.
Kearnes, Steven; McCloskey, Kevin; Berndl, Marc; Pande, Vijay; Riley, Patrick (1 August 2016). "Molecular graph convolutions: moving beyond fingerprints". Journal of Computer-Aided Molecular Design. 30 (8): 595–608. arXiv:1603.00856. Bibcode:2016JCAMD..30..595K. doi:10.1007/s10822-016-9938-8. PMC 5028207. PMID 27558503.
Jiang, Dejun; Wu, Zhenxing; Hsieh, Chang-Yu; Chen, Guangyong; Liao, Ben; Wang, Zhe; Shen, Chao; Cao, Dongsheng; Wu, Jian; Hou, Tingjun (17 February 2021). "Could graph neural networks learn better molecular representation for drug discovery? A comparison study of descriptor-based and graph-based models". Journal of Cheminformatics. 13 (1): 12. doi:10.1186/s13321-020-00479-8. PMC 7888189. PMID 33597034.
van Tilborg, Derek; Alenicheva, Alisa; Grisoni, Francesca (12 December 2022). "Exposing the Limitations of Molecular Machine Learning with Activity Cliffs". Journal of Chemical Information and Modeling. 62 (23): 5938–5951. doi:10.1021/acs.jcim.2c01073. PMC 9749029. PMID 36456532.
Dossetter AG, Griffen EJ, Leach AG (2013). "Matched molecular pair analysis in drug discovery". Drug Discovery Today. 18 (15–16): 724–31. doi:10.1016/j.drudis.2013.03.003. PMID 23557664.
Sushko Y, Novotarskyi S, Körner R, Vogt J, Abdelaziz A, Tetko IV (2014). "Prediction-driven matched molecular pairs to interpret QSARs and aid the molecular optimization process". Journal of Cheminformatics. 6 (1): 48. doi:10.1186/s13321-014-0048-0. PMC 4272757. PMID 25544551.
Dearden JC (2003). "In silico prediction of drug toxicity". Journal of Computer-Aided Molecular Design. 17 (2–4): 119–27. Bibcode:2003JCAMD..17..119D. doi:10.1023/A:1025361621494. PMID 13677480. S2CID 21518449.
Roy K (Dec 2007). "On some aspects of validation of predictive quantitative structure-activity relationship models". Expert Opinion on Drug Discovery. 2 (12): 1567–77. doi:10.1517/17460441.2.12.1567. PMID 23488901. S2CID 21305783.
Sahigara, Faizan; Mansouri, Kamel; Ballabio, Davide; Mauri, Andrea; Consonni, Viviana; Todeschini, Roberto (2012). "Comparison of Different Approaches to Define the Applicability Domain of QSAR Models". Molecules. 17 (5): 4791–4810. doi:10.3390/molecules17054791. PMC 6268288. PMID 22534664.
Put R, Vander Heyden Y (Oct 2007). "Review on modelling aspects in reversed-phase liquid chromatographic quantitative structure-retention relationships". Analytica Chimica Acta. 602 (2): 164–72. doi:10.1016/j.aca.2007.09.014. PMID 17933600.
Pratim Roy P, Paul S, Mitra I, Roy K (2009). "On two novel parameters for validation of predictive QSAR models". Molecules. 14 (5): 1660–701. doi:10.3390/molecules14051660. PMC 6254296. PMID 19471190.
Chirico N, Gramatica P (Sep 2011). "Real external predictivity of QSAR models: how to evaluate it? Comparison of different validation criteria and proposal of using the concordance correlation coefficient". Journal of Chemical Information and Modeling. 51 (9): 2320–35. doi:10.1021/ci200211n. PMID 21800825.
Freyhult EK, Andersson K, Gustafsson MG (Apr 2003). "Structural modeling extends QSAR analysis of antibody-lysozyme interactions to 3D-QSAR". Biophysical Journal. 84 (4): 2264–72. Bibcode:2003BpJ....84.2264F. doi:10.1016/S0006-3495(03)75032-2. PMC 1302793. PMID 12668435.
Fioravanzo, E.; Bassan, A.; Pavan, M.; Mostrag-Szlichtyng, A.; Worth, A. P. (2012-04-01). "Role of in silico genotoxicity tools in the regulatory assessment of pharmaceutical impurities". SAR and QSAR in Environmental Research. 23 (3–4): 257–277. doi:10.1080/1062936X.2012.657236. ISSN 1062-936X. PMID 22369620. S2CID 2714861.
Lavecchia A (Mar 2015). "Machine-learning approaches in drug discovery: methods and applications". Drug Discovery Today. 20 (3): 318–31. doi:10.1016/j.drudis.2014.10.012. PMID 25448759.
Stålring JC, Carlsson LA, Almeida P, Boyer S (2011). "AZOrange - High performance open source machine learning for QSAR modeling in a graphical programming environment". Journal of Cheminformatics. 3: 28. doi:10.1186/1758-2946-3-28. PMC 3158423. PMID 21798025.
Mauri, Andrea; Bertola, Matteo (2022). "Alvascience: A New Software Suite for the QSAR Workflow Applied to the Blood–Brain Barrier Permeability". International Journal of Molecular Sciences. 23 (12882): 12882. doi:10.3390/ijms232112882. PMC 9655980. PMID 36361669.

ncbi.nlm.nih.gov

Ruusmann, V.; Sild, S.; Maran, U. (2015). "QSAR DataBank repository: open and linked qualitative and quantitative structure–activity relationship models". Journal of Cheminformatics. 7: 32. doi:10.1186/s13321-015-0082-6. PMC 4479250. PMID 26110025.
Thompson SJ, Hattotuwagama CK, Holliday JD, Flower DR (2006). "On the hydrophobicity of peptides: Comparing empirical predictions of peptide log P values". Bioinformation. 1 (7): 237–41. doi:10.6026/97320630001237. PMC 1891704. PMID 17597897.
Mayr, Andreas; Klambauer, Günter; Unterthiner, Thomas; Steijaert, Marvin; Wegner, Jörg K.; Ceulemans, Hugo; Clevert, Djork-Arné; Hochreiter, Sepp (20 June 2018). "Large-scale comparison of machine learning methods for drug target prediction on ChEMBL". Chemical Science. 9 (24): 5441–5451. doi:10.1039/c8sc00148k. PMC 6011237. PMID 30155234.
Kearnes, Steven; McCloskey, Kevin; Berndl, Marc; Pande, Vijay; Riley, Patrick (1 August 2016). "Molecular graph convolutions: moving beyond fingerprints". Journal of Computer-Aided Molecular Design. 30 (8): 595–608. arXiv:1603.00856. Bibcode:2016JCAMD..30..595K. doi:10.1007/s10822-016-9938-8. PMC 5028207. PMID 27558503.
Jiang, Dejun; Wu, Zhenxing; Hsieh, Chang-Yu; Chen, Guangyong; Liao, Ben; Wang, Zhe; Shen, Chao; Cao, Dongsheng; Wu, Jian; Hou, Tingjun (17 February 2021). "Could graph neural networks learn better molecular representation for drug discovery? A comparison study of descriptor-based and graph-based models". Journal of Cheminformatics. 13 (1): 12. doi:10.1186/s13321-020-00479-8. PMC 7888189. PMID 33597034.
van Tilborg, Derek; Alenicheva, Alisa; Grisoni, Francesca (12 December 2022). "Exposing the Limitations of Molecular Machine Learning with Activity Cliffs". Journal of Chemical Information and Modeling. 62 (23): 5938–5951. doi:10.1021/acs.jcim.2c01073. PMC 9749029. PMID 36456532.
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