Academic literature on the topic 'QSPR'
Create a spot-on reference in APA, MLA, Chicago, Harvard, and other styles
Consult the lists of relevant articles, books, theses, conference reports, and other scholarly sources on the topic 'QSPR.'
Next to every source in the list of references, there is an 'Add to bibliography' button. Press on it, and we will generate automatically the bibliographic reference to the chosen work in the citation style you need: APA, MLA, Harvard, Chicago, Vancouver, etc.
You can also download the full text of the academic publication as pdf and read online its abstract whenever available in the metadata.
Journal articles on the topic "QSPR"
Toropov, Andrey A., and Alla P. Toropova. "QSPR/QSAR: State-of-Art, Weirdness, the Future." Molecules 25, no. 6 (March 12, 2020): 1292. http://dx.doi.org/10.3390/molecules25061292.
Full textLi, Yan Kun, and Xiao Ying Ma. "QSAR/QSPR Model Research of Complicated Samples." Advanced Materials Research 740 (August 2013): 306–9. http://dx.doi.org/10.4028/www.scientific.net/amr.740.306.
Full textCosta, Paulo C. S., Joel S. Evangelista, Igor Leal, and Paulo C. M. L. Miranda. "Chemical Graph Theory for Property Modeling in QSAR and QSPR—Charming QSAR & QSPR." Mathematics 9, no. 1 (December 29, 2020): 60. http://dx.doi.org/10.3390/math9010060.
Full textZhang, Xiujun, H. G. Govardhana Reddy, Arcot Usha, M. C. Shanmukha, Mohammad Reza Farahani, and Mehdi Alaeiyan. "A study on anti-malaria drugs using degree-based topological indices through QSPR analysis." Mathematical Biosciences and Engineering 20, no. 2 (2022): 3594–609. http://dx.doi.org/10.3934/mbe.2023167.
Full textRasulev, Bakhtiyor, and Gerardo Casanola-Martin. "QSAR/QSPR in Polymers." International Journal of Quantitative Structure-Property Relationships 5, no. 1 (January 2020): 80–88. http://dx.doi.org/10.4018/ijqspr.2020010105.
Full textHosamani, Sunilkumar M., Bhagyashri B. Kulkarni, Ratnamma G. Boli, and Vijay M. Gadag. "QSPR Analysis of Certain Graph Theocratical Matrices and Their Corresponding Energy." Applied Mathematics and Nonlinear Sciences 2, no. 1 (April 25, 2017): 131–50. http://dx.doi.org/10.21042/amns.2017.1.00011.
Full textShirakol, Shailaja, Manjula Kalyanshetti, and Sunilkumar M. Hosamani. "QSPR Analysis of certain Distance Based Topological Indices." Applied Mathematics and Nonlinear Sciences 4, no. 2 (September 27, 2019): 371–86. http://dx.doi.org/10.2478/amns.2019.2.00032.
Full textKarelson, Mati, Uko Maran, Yilin Wang, and Alan R. Katritzky. "QSPR and QSAR Models Derived Using Large Molecular Descriptor Spaces. A Review of CODESSA Applications." Collection of Czechoslovak Chemical Communications 64, no. 10 (1999): 1551–71. http://dx.doi.org/10.1135/cccc19991551.
Full textJorgensen, William L. "QSAR/QSPR and Proprietary Data." Journal of Chemical Information and Modeling 46, no. 3 (May 2006): 937. http://dx.doi.org/10.1021/ci0680079.
Full textLi, Yi-Xia, Abdul Rauf, Muhammad Naeem, Muhammad Ahsan Binyamin, and Adnan Aslam. "Valency-Based Topological Properties of Linear Hexagonal Chain and Hammer-Like Benzenoid." Complexity 2021 (April 22, 2021): 1–16. http://dx.doi.org/10.1155/2021/9939469.
Full textDissertations / Theses on the topic "QSPR"
Espinosa, Porragas Gabriela. "Modelos QSPR/QSAR/QSTR basados en sistemas neuronales cognitivos." Doctoral thesis, Universitat Rovira i Virgili, 2002. http://hdl.handle.net/10803/8505.
Full textLas redes neuronales (ANN) constituyen una alternativa para el desarrollo de algoritmos predictivos aplicados en diversos campos como: análisis masivo de bases de datos, para subsanar los obstáculos derivados de la selección o la multicolinealidad de variables, así como la sensibilidad de los modelos a la presencia de ruido en los datos de entrada al sistema neuronal. En la mayoría de los casos, las redes neuronales han dado mejores resultados que los métodos de regresión multilineal (MLR), el análisis de componentes principales (PCA), o los métodos de mínimos cuadrados parciales (PLS) debido a la no linealidad inherente en los modelos de redes.
En los últimos años el interés por los modelos QSPR/QSAR basados en redes neuronales se ha incrementado. La principal ventaja de los modelos de redes recae en el hecho que un modelo QSAR/QSPR puede desarrollarse sin especificar a priori la forma analítica del modelo. Las redes neuronales son especialmente útiles para establecer las complejas relaciones existentes entre la salida del modelo (propiedades físico químicas o biológicas) y la entrada del modelo (descriptores moleculares). Además, permiten clasificar los compuestos de acuerdo a sus descriptores moleculares y usar esta información para seleccionar el conjunto de índices capaz de caracterizar mejor al conjunto de moléculas. Los modelos QSPR basados en redes usan principalmente algoritmos del tipo backpropagation. Backpropagation es un sistema basado en un aprendizaje por minimización del error. Sin embargo, ya que los compuestos químicos pueden clasificarse en grupos de acuerdo a su similitud molecular, es factible usar un clasificador cognitivo como fuzzy ARTMAP para crear una representación simultánea de la estructura y de la propiedad objetivo. Este tipo de sistema cognitivo usa un aprendizaje competitivo, en el cual hay una activa búsqueda de la categoría o la hipótesis cuyos prototipos provean una mejor representación de los datos de entrada (estructura química).
En el presente trabajo se propone y se estudia una metodología que integra dos sistemas cognitivos SOM y fuzzy ARTMAP para obtener modelos QSAR/QSPR. Los modelos estiman diferentes propiedades como las temperaturas de transición de fase (temperatura de ebullición, temperatura de fusión) y propiedades críticas (temperatura y presión), así como la actividad biológica de compuestos orgánicos diversos (indicadores de toxicidad). Dentro de este contexto, se comparan la selección de variables realizados por métodos tradicionales (PCA, o métodos combinatorios) con la realizada usando mapas auto-organizados (SOM).
El conjunto de descriptores moleculares más factible se obtiene escogiendo un representante de cada categoría de índices, en particular aquel índice con la correlación más alta con respecto a la propiedad objetivo. El proceso continúa añadiendo índices en orden decreciente de correlación. Este proceso concluye cuando una medida de disimilitud entre mapas para los diferentes conjuntos de descriptores alcanza un valor mínimo, lo cual indica que el añadir descriptores adicionales no provee información complementaria a la clasificación de los compuestos estudiados. El conjunto de descriptores seleccionados se usa como vector de entrada a la red fuzzy ARTMAP modificada para poder predecir.
Los modelos propuestos QSPR/QSAR para predecir propiedades tanto físico químicas como actividades biológicas predice mejor que los modelos obtenidos con métodos como backpropagation o métodos de contribución de grupos en los casos en los que se apliquen dichos métodos.
One of the most attractive applications of computer-aided techniques in molecular modeling stands on the possibility of assessing certain molecular properties before the molecule is synthesized. The field of Quantitative Structure Activity/Property Relationships (QSAR/QSPR) has demonstrated that the biological activity and the physical properties of a set of compounds can be mathematically related to some "simple" molecular structure parameters.
Artificial neural network (ANN) approaches provide an alternative to established predictive algorithms for analyzing massive chemical databases, potentially overcoming obstacles arising from variable selection, multicollinearity, specification of important parameters, and sensitivy to erroneous values. In most instances, ANN's have proven to be better than MLR, PCA or PLS because of their ability to handle non-linear associations.
In the last years there has been a growing interest in the application of neural networks to the development of QSAR/QSPR. The mayor advantage of ANN lies in the fact QSAR/QSPR can be developed without having to a priori specify an analytical form for the correlation model. The NN approach is especially suited for mapping complex non-linear relationships that exists between model output (physicochemical or biological properties) and input model (molecular descriptors). The NN approach could also be used to classify chemicals according to their chemical descriptors and used this information to select the most suitable indices capable of characterize the set of molecules. Existing neural networks based QSAR/QSPR for estimating properties of chemicals have relied primarily on backpropagation architecture. Backpropagation are an error based learning system in which adaptive weights are dynamically revised so as to minimize estimation errors of target values. However, since chemical compounds can be classified into various structural categories, it is also feasible to use cognitive classifiers such as fuzzy ARTMAP cognitive system, for unsupervised learning of categories, which represent structure and properties simultaneously. This class of neural networks uses a match-based learning, in that it actively searches for recognition categories or hypotheses whose prototype provides an acceptable match to input data.
The current study have been proposed a new QSAR/QSPR fuzzy ARTMAP neural network based models for predicting diverse physical properties such as phase transition temperatures (boiling and melting points) and critical properties (temperature and pressure) and the biological activities (toxicity indicators) of diverse set of compounds. In addition, traditional pre-screening methods to determine de minimum set of inputs parameters have been compared with novel methodology based in self organized maps algorithms.
The most suitable set of molecular descriptor was obtained by choosing a representative from each cluster, in particular the index that presented the highest correlation with the target variable, and additional indices afterwards in order of decreasing correlation. The selection process ended when a dissimilarity measure between the maps for the different sets of descriptors reached a minimum valued, indicating that the inclusion of more descriptors did not add supplementary information. The optimal subset of descriptors was finally used as input to a fuzzy ARTMAP architecture modified to effect predictive capabilities.
The proposed QSPR/QSAR model predicted physicochemical or biological activities significantly better than backpropagation neural networks or traditional approaches such as group contribution methods when they applied.
Al-Fahemi, Jabir Hamad. "Momentum-space descriptors for QSPR and QSAR studies." Thesis, University of Liverpool, 2006. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.439465.
Full textArruda, Anna Celia. "Ampliação e aplicação do método semi-empírico topológico (IET) em modelos QSRR/QSPR/QSAR para compostos alifáticos halogenados e cicloalcanos." Florianópolis, SC, 2008. http://repositorio.ufsc.br/xmlui/handle/123456789/91111.
Full textMade available in DSpace on 2012-10-23T18:51:58Z (GMT). No. of bitstreams: 1 254504.pdf: 804102 bytes, checksum: 5fa245e2bb1518b8c83d1d0b6f87bf1a (MD5)
Este estudo foi desenvolvido para avaliar a capacidade de prognóstico do índice semi-empírico topológico (IET) em estimar a retenção cromatográfica (IR) de compostos alifáticos halogenados e cicloalcanos. Também foram desenvolvidos modelos de QSPR/QSAR para prever importantes propriedades físico-químicas, termodinâmicas e atividades biológicas. O modelo de QSRR do IRExpde 141 haloalcanos e o IET mostrou boa qualidade estatística (r2=0,9995; SD=8; r2cv=0,999). A partir do modelo de QSPR obtido entre o ponto de ebulição, Bp(ºC), com o IET (N=86; r2=0,9971; SD=4,2; r2cv=0,997), foram calculados os valores para um grupo externo de 24 compostos (r2=0,9931; SD=7,6). Uma boa correlação entre o ponto de fusão, Mp (°C), e o IET foi obtida (N=43; r2=0,9865; SD=6,1; r2cv=0,985). As correlações obtidas entre os valores calculados e experimentais de log P foram de r2=0,9871 e r2=0,9750, respectivamente para os Métodos Semi-Empírico Topológico e Contribuição dos Fragmentos. Esses resultados mostram a capacidade de prognóstico do IET para propriedades físico-químicas e termodinâmicas. A habilidade de prognóstico do IR pelo IET também foi verificada usando fases estacionárias com diferentes polaridades. Resultados satisfatórios foram encontrados aplicando o IET para estimar o IR de 48 cicloalcanos (r2=0,9905; SD=7; r2cv=0,997) e Bp(°C) (N=33; r2cv=0,988). Esse método permitiu retirar informações sobre as características estruturais, eletrônicas e geométricas das moléculas que estão influenciando no processo de retenção cromatográfico e a distinção entre isômeros cis/trans dos compostos estudados.
Moda, Tiago Luiz. "Desenvolvimento de modelos in silico de propriedades de ADME para a triagem de novos candidatos a fármacos." Universidade de São Paulo, 2007. http://www.teses.usp.br/teses/disponiveis/76/76132/tde-22032007-112055/.
Full textMolecular modeling tools and quantitative structure-activity relantionships (QSAR) or structure-property (QSPR) are integrated into the drug design process in the search for new bioactive molecules with good pharmacokinetic and pharmacodynamic properties. The Medicinal Chemistry work carried out in this Masters dissertation concerned studies of the quantitative relationshisps between chemical structure and the pharmacokinetic properties oral bioavailability and plasma protein binding. In the present work, standard data sets for bioavailability and plasma protein binding were organized encompassing the structural information and corresponding pharmacokinetic data. The created data sets established the scientific basis for the development of predictive models using the hologram QSAR and VolSurf methods. The final HQSAR and VolSurf models posses high internal and external consistency with good correlative and predictive power. Due to the simplicity, robustness and effectivess, these models are useful guides in Medicinal Chemistry in the early stages of the drug discovery and development process.
Tämm, Kaido. "QSPR modeling of some properties of organic compounds /." Online version, 2006. http://dspace.utlib.ee/dspace/bitstream/10062/475/5/tammkaido.pdf.
Full textDimitriadis, Spyridon. "Multi-task regression QSAR/QSPR prediction utilizing text-based Transformer Neural Network and single-task using feature-based models." Thesis, Linköpings universitet, Statistik och maskininlärning, 2021. http://urn.kb.se/resolve?urn=urn:nbn:se:liu:diva-177186.
Full textAguado, Ullate Sonia. "Modeling of homogeneous catalysis: from dft to qspr approaches." Doctoral thesis, Universitat Rovira i Virgili, 2012. http://hdl.handle.net/10803/79119.
Full textCatalysis is a field of science that explores solutions to environmental problems such as pollution, elimination of waste generated in the process of materials synthesis or regeneration of natural resources. In the present Thesis, we have reported a DFT study on the N-H σ-bond activation of ammonia by the µ3-alkylidyne titanium species using the [{Ti(η5-C5H5)(µ-O)}3(µ3-CH)] model complex. Afterwards, we have combined the TS-based approach and qualitative analysis through a newly defined molecular descriptor (distance-weighted volume, VW), in order to analyze the asymmetric hydroformylation of styrene catalyzed by Rh-binaphos complexes. Using our previous mechanistic knowledge, we have presented a QSPR study to predict the activity and the enantioselectivity in the hydroformylation of styrene catalyzed by Rh-diphosphane complexes. We have also developed a new methodology to predict enantioselectivity based on the quantitative quadrant-diagram representation of the catalysts and 3D-QSSR modeling; and we have applied it in the asymmetric cyclopropanation of alkenes catalyzed by copper complexes.
Fara, Dan Cornel. "QSPR modeling of complexation and distribution of organic compounds /." Online version, 2004. http://dspace.utlib.ee/dspace/bitstream/10062/475/5/tammkaido.pdf.
Full textVijay, Vikrant. "Assessment of Cutaneous Permeability of Biocides in Mixtures using QSPR Approach." NCSU, 2009. http://www.lib.ncsu.edu/theses/available/etd-06292009-233331/.
Full textOprisiu, Ioana. "Modélisation QSPR de mélanges binaires non-additifs : application au comportement azéotropique." Phd thesis, Université de Strasbourg, 2012. http://tel.archives-ouvertes.fr/tel-00862598.
Full textBooks on the topic "QSPR"
Roy, Kunal, Supratik Kar, and Rudra Narayan Das. A Primer on QSAR/QSPR Modeling. Cham: Springer International Publishing, 2015. http://dx.doi.org/10.1007/978-3-319-17281-1.
Full textDehmer, Matthias, Kurt Varmuza, and Danail Bonchev, eds. Statistical Modelling of Molecular Descriptors in QSAR/QSPR. Weinheim, Germany: Wiley-VCH Verlag GmbH & Co. KGaA, 2012. http://dx.doi.org/10.1002/9783527645121.
Full text1956-, Devillers J., ed. Comparative QSAR. Washington, DC: Taylor & Francis, 1998.
Find full textCorwin, Hansch, Leo Albert, and Hoekman D. H, eds. Exploring QSAR. Washington, DC: American Chemical Society, 1995.
Find full textLeza, German París. Els camins d'Al-qsar. Lleida [Spain]: Universitat de Lleida, 2002.
Find full textRoy, Kunal, ed. Advances in QSAR Modeling. Cham: Springer International Publishing, 2017. http://dx.doi.org/10.1007/978-3-319-56850-8.
Full textKubinyi, Hugo, Gerd Folkers, and Yvonne C. Martin, eds. 3D QSAR in Drug Design. Dordrecht: Springer Netherlands, 1998. http://dx.doi.org/10.1007/0-306-46857-3.
Full textPuzyn, Tomasz, Jerzy Leszczynski, and Mark T. Cronin, eds. Recent Advances in QSAR Studies. Dordrecht: Springer Netherlands, 2010. http://dx.doi.org/10.1007/978-1-4020-9783-6.
Full textKubinyi, Hugo, Gerd Folkers, and Yvonne C. Martin, eds. 3D QSAR in Drug Design. Dordrecht: Springer Netherlands, 1998. http://dx.doi.org/10.1007/0-306-46858-1.
Full textKaiser, Klaus L. E., ed. QSAR in Environmental Toxicology - II. Dordrecht: Springer Netherlands, 1987. http://dx.doi.org/10.1007/978-94-009-3937-0.
Full textBook chapters on the topic "QSPR"
Sippl, Wolfgang, and Dina Robaa. "QSAR/QSPR." In Applied Chemoinformatics, 9–52. Weinheim, Germany: Wiley-VCH Verlag GmbH & Co. KGaA, 2018. http://dx.doi.org/10.1002/9783527806539.ch2.
Full textRoy, Kunal, Supratik Kar, and Rudra Narayan Das. "QSAR/QSPR Methods." In SpringerBriefs in Molecular Science, 61–103. Cham: Springer International Publishing, 2015. http://dx.doi.org/10.1007/978-3-319-17281-1_3.
Full textGolbraikh, Alexander, and Alexander Tropsha. "QSAR/QSPR Revisited." In Chemoinformatics, 465–95. Weinheim, Germany: Wiley-VCH Verlag GmbH & Co. KGaA, 2018. http://dx.doi.org/10.1002/9783527816880.ch12.
Full textRoy, Kunal, Supratik Kar, and Rudra Narayan Das. "QSAR/QSPR Modeling: Introduction." In SpringerBriefs in Molecular Science, 1–36. Cham: Springer International Publishing, 2015. http://dx.doi.org/10.1007/978-3-319-17281-1_1.
Full textRoy, Kunal, Supratik Kar, and Rudra Narayan Das. "Statistical Methods in QSAR/QSPR." In SpringerBriefs in Molecular Science, 37–59. Cham: Springer International Publishing, 2015. http://dx.doi.org/10.1007/978-3-319-17281-1_2.
Full textRoy, Kunal, Supratik Kar, and Rudra Narayan Das. "Newer Directions in QSAR/QSPR." In SpringerBriefs in Molecular Science, 105–21. Cham: Springer International Publishing, 2015. http://dx.doi.org/10.1007/978-3-319-17281-1_4.
Full textTalevi, Alan. "In Silico ADME: QSPR/QSAR." In The ADME Encyclopedia, 525–31. Cham: Springer International Publishing, 2022. http://dx.doi.org/10.1007/978-3-030-84860-6_149.
Full textTalevi, Alan. "In Silico ADME: QSPR/QSAR." In The ADME Encyclopedia, 1–7. Cham: Springer International Publishing, 2021. http://dx.doi.org/10.1007/978-3-030-51519-5_149-1.
Full textYee, Liew Chin, and Yap Chun Wei. "Current Modeling Methods Used in QSAR/QSPR." In Statistical Modelling of Molecular Descriptors in QSAR/QSPR, 1–31. Weinheim, Germany: Wiley-VCH Verlag GmbH & Co. KGaA, 2012. http://dx.doi.org/10.1002/9783527645121.ch1.
Full textGasteiger, Johann. "Modeling and Prediction of Properties (QSPR/QSAR)." In Chemoinformatics, 345–47. Weinheim, Germany: Wiley-VCH Verlag GmbH & Co. KGaA, 2018. http://dx.doi.org/10.1002/9783527816880.ch9.
Full textConference papers on the topic "QSPR"
Duprat, A., J. L. Ploix, F. Dioury, and G. Dreyfus. "Toward big data in QSAR/QSPR." In 2014 IEEE 24th International Workshop on Machine Learning for Signal Processing (MLSP). IEEE, 2014. http://dx.doi.org/10.1109/mlsp.2014.6958884.
Full textSkvortsova, M. I., I. I. Baskin, V. A. Palyulin, O. L. Slovokhotova, and N. S. Zefirov. "Structural design inverse problems for topological indices in QSAR/QSPR studies." In The first European conference on computational chemistry (E.C.C.C.1). AIP, 1995. http://dx.doi.org/10.1063/1.47751.
Full textLaghridat, Charifa, Ilham Mounir, and Mohamed Essalih. "Understanding changes in the structure of complex networks using QSAR/QSPR." In 2022 11th International Symposium on Signal, Image, Video and Communications (ISIVC). IEEE, 2022. http://dx.doi.org/10.1109/isivc54825.2022.9800741.
Full textZeryouh, Meryam, Mohamed El Marraki, and Mohamed Essalih. "Some tools of QSAR/QSPR and drug development: Wiener and Terminal Wiener indices." In 2015 International Conference on Cloud Technologies and Applications (CloudTech). IEEE, 2015. http://dx.doi.org/10.1109/cloudtech.2015.7336963.
Full textChiewvanichakorn, Rachaya, Chenxi Wang, Zhe Zhang, Aleksandar Shurbevski, Hiroshi Nagamochi, and Tatsuya Akutsu. "A Method for the Inverse QSAR/QSPR Based on Artificial Neural Networks and Mixed Integer Linear Programming." In ICBBB '20: 2020 10th International Conference on Bioscience, Biochemistry and Bioinformatics. New York, NY, USA: ACM, 2020. http://dx.doi.org/10.1145/3386052.3386054.
Full textMirajkar, K. G., A. V. Deshpande, and H. H. Budihal. "QSPR analysis of KCD coindices for some Chemical compounds." In INTERNATIONAL CONFERENCE ON ADVANCES IN MATERIALS, COMPUTING AND COMMUNICATION TECHNOLOGIES: (ICAMCCT 2021). AIP Publishing, 2022. http://dx.doi.org/10.1063/5.0070749.
Full textMirajkar, K. G., A. Morajkar, and H. H. Budihal. "QSPR analysis of some chemical structures using KCD indices." In INTERNATIONAL CONFERENCE ON ADVANCES IN MATERIALS, COMPUTING AND COMMUNICATION TECHNOLOGIES: (ICAMCCT 2021). AIP Publishing, 2022. http://dx.doi.org/10.1063/5.0070746.
Full textOukhemanou, F., A. Maldonado, P. Moreau, and B. Creton. "Application of Quantitative Structure-property Relationship (QSPR) Method for Chemical EOR." In IOR 2013 - 17th European Symposium on Improved Oil Recovery. Netherlands: EAGE Publications BV, 2013. http://dx.doi.org/10.3997/2214-4609.20142620.
Full textJack, Kevin, Heping Liu, Idriss Blakey, David Hill, Wang Yueh, Heidi Cao, Michael Leeson, Greg Denbeaux, Justin Waterman, and Andrew Whittaker. "The rational design of polymeric EUV resist materials by QSPR modelling." In Advanced Lithography, edited by Qinghuang Lin. SPIE, 2007. http://dx.doi.org/10.1117/12.716213.
Full textVladimirova, Nadezhda, Julia Ashina, and Dmitry Kirsanov. "QSPR Modelling of Potentiometric HCO3−/Cl− Selectivity for Polymeric Membrane Sensors." In CSAC2021. Basel Switzerland: MDPI, 2021. http://dx.doi.org/10.3390/csac2021-10621.
Full textReports on the topic "QSPR"
Mills, Jeffrey D. IL QC QSPR - Preliminary Results. Fort Belvoir, VA: Defense Technical Information Center, February 2004. http://dx.doi.org/10.21236/ada422511.
Full textKatritzky, Alan R. Detoxification of Military Wastes by Nearcritical and Supercritical Water and QSPR Investigations. Fort Belvoir, VA: Defense Technical Information Center, September 1998. http://dx.doi.org/10.21236/ada357837.
Full textLeszczynski, Jerzy. Development of efficient solar cells using combination of QSPR and DFT approaches. Office of Scientific and Technical Information (OSTI), May 2021. http://dx.doi.org/10.2172/1785077.
Full textWard, Keith B. Antiviral Drugs: Molecular Modeling and QSAR. Fort Belvoir, VA: Defense Technical Information Center, December 1990. http://dx.doi.org/10.21236/ada256419.
Full textLu, P.-Y., and K. Yuracko. LiverTox: Advanced QSAR and Toxicogeomic Software for Hepatotoxicity Prediction. Office of Scientific and Technical Information (OSTI), February 2011. http://dx.doi.org/10.2172/1006280.
Full textBrashear, W. T., and P. P. Lu. Evaluation of QSAR for Use in Predictive Toxicology Modeling. Fort Belvoir, VA: Defense Technical Information Center, January 1993. http://dx.doi.org/10.21236/ada274144.
Full textHausel, J. M. Questionnaire for sensitive positions (QSP) version 4.0 -- Users guide document. Office of Scientific and Technical Information (OSTI), May 1996. http://dx.doi.org/10.2172/251338.
Full textSherlock, R. L., and D. W. Lindsay. Volcanic stratigraphy of the QSP area, Hope Bay volcanic belt, Nunavut. Natural Resources Canada/ESS/Scientific and Technical Publishing Services, 2002. http://dx.doi.org/10.4095/213182.
Full textHartman, Andrea, William Long, and Lisa Veitch. Quiet Supersonic Platform (QSP) Materials and Structures Focus Group Meeting, 26 June 2001. Fort Belvoir, VA: Defense Technical Information Center, July 2001. http://dx.doi.org/10.21236/ada408538.
Full text