Handbook of Molecular Descriptors

Cited by (1,001)

Items 601–700 of 1,001

1. 2D-autocorrelation descriptors for predicting cytotoxicity of naphthoquinone ester derivatives against oral human epidermoid carcinoma
   Liane Saı́z-Urra, Maykel Pérez González, Marta Teijeira · 2007 · Bioorganic & Medicinal Chemistry
2. QSAR study on benzenesulphonamide carbonic anhydrase inhibitors: topological approach using Balaban index
   Abhilash Thakur, Mamta Thakur, Padmakar V. Khadikar, Claudiu Trandafir Supuran, Purushottam Sudele · 2004 · Bioorganic & Medicinal Chemistry
3. Application of radial basis function networks and successive projections algorithm in a QSAR study of anti‐HIV activity for a large group of HEPT derivatives
   Yousef Akhlaghi, Mohsen Kompany‐Zareh · 2006 · Journal of Chemometrics
4. Computing Topological Indices of Certain Networks
   Vidya S. Umadi · 2024 · Communications on Applied Nonlinear Analysis
5. A tool for the assessment of VOC degradability by tropospheric oxidants starting from chemical structure
   Paola Gramatica, Pamela Pilutti, Ester Papa · 2004 · Atmospheric Environment
6. Topological efficiency of C66 fullerene
   Damir Vukičević, Franco Cataldo, Ottorino Ori · 2010 · Chemical Physics Letters
7. Computational approaches to predict drug metabolism
   Paul Czodrowski, Jan M. Kriegl, Stefan Scheuerer, Thomas Fox · 2009 · Expert Opinion on Drug Metabolism & Toxicology
8. Multiplicative Topological Indices of Molecular Structure in Anticancer Drugs
   Zehui Shao, Akbar Jahanbani, Seyed Mahmoud Sheikholeslami · 2020 · Polycyclic aromatic compounds
9. Degree-based topological indices and polynomials of hyaluronic acid-curcumin conjugates
   Parvez Ali, Syed Ajaz K. Kirmani, Osamah Al Rugaie · 2020 · Saudi Pharmaceutical Journal
10. Quantitative Structure and Activity Relationship Modeling Study of Corrosion Inhibitors: Genetic Function Approximation and Molecular Dynamics Simulation Methods
    K.F. Khaled, Nashwa S. Abdelshafi · 2011 · International Journal of Electrochemical Science
11. Computational chemistry approach to protein kinase recognition using 3D stochastic van der Waals spectral moments
    Humberto González‐Díaz, Liane Saı́z-Urra, Reinaldo Molina, Yenny González‐Díaz, Angeles Sánchez González · 2007 · Journal of Computational Chemistry
12. Prediction of the Watson Characterization Factor of Hydrocarbon Components from Molecular Properties
    Farhad Gharagheizi, Ali Fazeli · 2007 · QSAR & Combinatorial Science
13. Symmetry considerations in Markovian chemicals ‘in silico’ design (MARCH-INSIDE) I: central chirality codification, classification of ACE inhibitors and prediction of σ-receptor antagonist activities
    Humberto González‐Díaz, Ivan Hernández Sánchez, Eugenio Uriarte · 2002 · Computational Biology and Chemistry
14. Artificial intelligence in the pharmaceutical sector: current scene and future prospect
    Dnyaneshwar Kalyane, Gaurav Sanap, Debleena Paul, Snehal Shenoy, Neelima Anup, Suryanarayana Polaka, Vishakha Tambe, Rakesh Kumar Tekade · 2020 · Elsevier eBooks
15. Per- and Polyfluoro Toxicity (LC50 Inhalation) Study in Rat and Mouse Using QSAR Modeling
    Barun Bhhatarai, Paola Gramatica · 2010 · Chemical Research in Toxicology
16. Wiener indices of spiro and polyphenyl hexagonal chains
    Hanyuan Deng · 2011 · Mathematical and Computer Modelling
17. Development of a model for predicting hydroxyl radical reaction rate constants of organic chemicals at different temperatures
    Chao Li, Xianhai Yang, Xuehua Li · 2013 · Chemosphere
18. New insights toward the discovery of antibacterial agents: Multi-tasking QSBER model for the simultaneous prediction of anti-tuberculosis activity and toxicological profiles of drugs
    Alejandro Speck‐Planche, Valeria V. Kleandrova, M. Natália D. S. Cordeiro · 2013 · European Journal of Pharmaceutical Sciences
19. Improved model for fullerene C60 solubility in organic solvents based on quantum-chemical and topological descriptors
    Tetyana Petrova, Bakhtiyor Rasulev, Andrey Andreevich Toropov · 2011 · Journal of Nanoparticle Research
20. A constructive approach for discovering new drug leads: Using a kernel methodology for the inverse-QSAR problem
    William W. L. Wong, Forbes J. Burkowski · 2009 · Journal of Cheminformatics
21. Predicting olfactory receptor neuron responses from odorant structure
    Michael Schmuker, Marien de Bruyne, Melanie Hähnel, Gisbert Schneider · 2007 · Chemistry Central Journal
22. An alternative QSAR-based approach for predicting the bioconcentration factor for regulatory purposes
    Andrea Gissi, Domenico Gadaleta, Matteo Floris, Stefania Olla, Angelo Carotti, Ettore Novellino, Emilio Benfenati, Orazio Nicolotti · 2014 · ALTEX
23. Rapid Method Development in Hydrophilic Interaction Liquid Chromatography for Pharmaceutical Analysis Using a Combination of Quantitative Structure–Retention Relationships and Design of Experiments
    Maryam Taraji, Paul R. Haddad, Ruth I. J. Amos · 2016 · Analytical Chemistry
24. Prediction of some important physical properties of sulfur compounds using quantitative structure–properties relationships
    Farhad Gharagheizi, Mehdi Mehrpooya · 2008 · Molecular Diversity
25. Predicting stability of Arc repressor mutants with protein stochastic moments
    Humberto González‐Díaz, Eugenio Uriarte, Ronal Ramos de Armas · 2004 · Bioorganic & Medicinal Chemistry
26. Towards Better BBB Passage Prediction Using an Extensive and Curated Data Set
    Yoan Brito‐Sánchez, Yovani Marrero‐Ponce, Stephen Jones Barigye, Iván Antonio Yaber Goenaga, Carlos Morell, Huong Le‐Thi‐Thu, Artem R Cherkasov · 2015 · Molecular Informatics
27. Some properties of the reformulated Zagreb indices
    Bo Zhou, Nenad Trinajstić · 2010 · Journal of Mathematical Chemistry
28. Application of principal component-genetic algorithm-artificial neural network for prediction acidity constant of various nitrogen-containing compounds in water
    Aziz Habibi‐Yangjeh, Eslam Pourbasheer, Mohammad Danandeh-Jenagharad · 2008 · Monatshefte für Chemie - Chemical Monthly
29. Of Molecules and Humans
    Johann Gasteiger · 2006 · Journal of Medicinal Chemistry
30. Prediction of Noninteractive Mixture Toxicity of Organic Compounds Based on a Fuzzy Set Method
    Mulaisho Mwense, Xue Zhong Wang, Frances V. Buontempo · 2004 · Journal of Chemical Information and Computer Sciences
31. Extremal bicyclic graphs with respect to Mostar index
    Aleksandra Tepeh · 2019 · Applied Mathematics and Computation
32. Prediction of molecular diffusivity of pure components into air: A QSPR approach
    Mehdi Sattari, Farhad Gharagheizi · 2008 · Chemosphere
33. Sharp Bounds for the Second Zagreb Index of Unicyclic Graphs
    Zheng Yan, Huiqing Liu, Heguo Liu · 2006 · Journal of Mathematical Chemistry
34. Consensus QSAR Modeling of Phosphor‐Containing Chiral AChE Inhibitors
    V. Е. Kuz’min, Eugene N. Muratov, Anatoly G. Artemenko, Ekaterina V. Varlamova, Leonid Gorb, Jing Wang, Jerzy Leszczyński · 2009 · QSAR & Combinatorial Science
35. Quantitative Structure-Pharmacokinetic Relationships for Drug Distribution Properties by Using General Regression Neural Network
    Chun Wei Yap, Yu Chen · 2004 · Journal of Pharmaceutical Sciences
36. Development and Use of Hydrophobic Surface Area (HSA) Descriptors for Computer-Assisted Quantitative Structure−Activity and Structure−Property Relationship Studies
    David T. Stanton, Brian E. Mattioni, James J. Knittel · 2004 · Journal of Chemical Information and Computer Sciences
37. Superaugmented eccentric connectivity indices: new-generation highly discriminating topological descriptors for QSAR/QSPR modeling
    Harish Dureja, Anil Kumar Madan · 2007 · Medicinal Chemistry Research
38. A novel QSAR model for predicting the inhibition of CXCR3 receptor by 4-N-aryl-[1,4] diazepane ureas
    Antreas Afantitis, Georgia Melagraki, Haralambos Sarimveis, Olga Igglessi‐Markopoulou, George A. Kollias · 2008 · European Journal of Medicinal Chemistry
39. Transdermal penetration behaviour of drugs: CART-clustering, QSPR and selection of model compounds
    Bram Baert, Eric Deconinck, Mireille Van Gele et al. · 2007 · Bioorganic & Medicinal Chemistry
40. Ranking of aquatic toxicity of esters modelled by QSAR
    Ester Papa, Francesca Battaini, Paola Gramatica · 2004 · Chemosphere
41. Bounds on Harary index
    Kinkar Chandra Das, Bo Zhou, Nenad Trinajstić · 2009 · Journal of Mathematical Chemistry
42. Development of classification and regression models for Vibrio fischeri toxicity of ionic liquids: green solvents for the future
    Rudra Narayan Das, Kunal Roy · 2012 · Toxicology Research
43. Effects of structural changes of new organophosphorus cationic exchangers on a solvent extraction of cobalt, nickel and manganese from acidic chloride media
    Kateryna Omelchuk, Piotr Szczepański, Shrotre Akhilesh, Mansour Haddad, Alexandre Chagnes · 2016 · RSC Advances
44. Validation of a QSAR model for acute toxicity
    Manuela Pavan, Tatiana I. Netzeva, Andrew Paul Worth · 2006 · SAR and QSAR in environmental research
45. Allosteric Inhibition of the Hepatitis C Virus NS5B Polymerase: In Silico Strategies for Drug Discovery and Development
    Maria Letizia Barreca, Nunzio Iraci, Giuseppe Manfroni, Violetta Cecchetti · 2011 · Future Medicinal Chemistry
46. Application of ab initio theory to QSAR study of 1,4‐dihydropyridine‐based calcium channel blockers using GA‐MLR and PC‐GA‐ANN procedures
    Bahram Hemmateenejad, Mohammad Ali Safarpour, Ramin Miri · 2004 · Journal of Computational Chemistry
47. Machine Learning Strategies for the Structure-Property Relationship of Copolymers
    Lei Tao, JOHN J. BYRNES, Vikas Varshney, Ying Li · 2022 · iScience
48. On Atom-Bond Connectivity Index
    Bo Zhou, Rundan Xing · 2011 · Zeitschrift für Naturforschung A
49. Application of artificial neural networks for predicting the aqueous acidity of various phenols using QSAR
    Aziz Habibi‐Yangjeh, Mohammad Danandeh-Jenagharad, Mahdi Nooshyar · 2005 · Journal of Molecular Modeling
50. Topological lattice descriptors of graphene sheets with fullerene-like nanostructures
    Franco Cataldo, Ottorino Ori, Susana Iglesias‐Groth · 2010 · Molecular Simulation
51. Study on quantitative structure–activity relationship of quaternary ammonium salt collectors for bauxite reverse flotation
    Yuehua Hu, Pan Chen, Wei Sun · 2011 · Minerals Engineering
52. Application of interaction energy in quantitative structure-inhibition relationship study of some benzenethiol derivatives on copper corrosion
    Mehdi Mousavi, Tayebeh Baghgoli · 2016 · Corrosion Science
53. Functional odor classification through a medicinal chemistry approach
    Erwan Poivet, Narmin Tahirova, Zita A. Peterlin · 2018 · Science Advances
54. Application of chemometric methods and QSAR models to support pesticide risk assessment starting from ecotoxicological datasets
    Francesco Galimberti, Angelo Moretto, Ester Papa · 2020 · Water Research
55. Exploring QSAR models for assessment of acute fish toxicity of environmental transformation products of pesticides (ETPPs)
    Sapna Kumari Pandey, Probir Kumar Ojha, Kunal Roy · 2020 · Chemosphere
56. The central role of chemoinformatics
    Johann Gasteiger · 2005 · Chemometrics and Intelligent Laboratory Systems
57. A new molecular-based model for prediction of enthalpy of sublimation of pure components
    Farhad Gharagheizi · 2007 · Thermochimica Acta
58. Prediction of Fungicidal Activities of Rice Blast Disease Based on Least-Squares Support Vector Machines and Project Pursuit Regression
    Hongying Du, Jie Wang, Zhide Hu, Xiaojun Yao, Xiaoyun Zhang · 2008 · Journal of Agricultural and Food Chemistry
59. Recognition of stable protein mutants with 3D stochastic average electrostatic potentials
    Humberto González‐Díaz, Reinaldo Molina, Eugenio Uriarte · 2005 · FEBS Letters
60. Prediction of Melting Point for Drug-like Compounds Using Principal Component-Genetic Algorithm-Artificial Neural Network
    Aziz Habibi‐Yangjeh · 2008 · Bulletin of the Korean Chemical Society
61. Chemometric methods in antimalarial drug design from 1,2,4,5-tetraoxanes analogues
    Edson Barbosa da Costa, Raí C. Silva, Jose Manuel Espejo-Román · 2020 · SAR and QSAR in environmental research
62. Some properties of the Zagreb eccentricity indices
    Kinkar Chandra Das, Dae-Won Lee, Ante Graovac · 2012 · Ars Mathematica Contemporanea
63. A combined LS-SVM & MLR QSAR workflow for predicting the inhibition of CXCR3 receptor by quinazolinone analogs
    Antreas Afantitis, Georgia Melagraki, Haralambos Sarimveis · 2009 · Molecular Diversity
64. QSPR Modeling of Soil Sorption Coefficients (KOC) of Pesticides Using SPA-ANN and SPA-MLR
    Nasser Goudarzi, Mohammad Goodarzi, Mário César Ugulino de Araújo, Roberto Kawakami Harrop Galvão · 2009 · Journal of Agricultural and Food Chemistry
65. Machine Learning for In Silico Virtual Screening and Chemical Genomics: New Strategies
    Jean‐Philippe Vert, Laurent Jacob · 2008 · Combinatorial Chemistry & High Throughput Screening
66. QSPR studies of impact sensitivity of nitro energetic compounds using three-dimensional descriptors
    Jie Xu, Ligen Zhu, Dong Fang, Luoxin Wang, Shili Xiao, Liu Li, Weilin Xu · 2012 · Journal of Molecular Graphics and Modelling
67. Comparison of Multilabel and Single-Label Classification Applied to the Prediction of the Isoform Specificity of Cytochrome P450 Substrates
    Lisa Michielan, Lothar Terfloth, Johann Gasteiger · 2009 · Journal of Chemical Information and Modeling
68. Properties of connected graphs having minimum degree distance
    Ioan Tomescu · 2008 · Discrete Mathematics
69. Development, Validation, and Use of Quantitative Structure−Activity Relationship Models of 5-Hydroxytryptamine (2B) Receptor Ligands to Identify Novel Receptor Binders and Putative Valvulopathic Compounds among Common Drugs
    Rima Hajjo, Chris Grulke, Alexander Golbraikh, Vincent Setola, Xi‐Ping Huang, Bryan L. Roth, Alexander Tropsha · 2010 · Journal of Medicinal Chemistry
70. The ABC index conundrum
    İvan Gutman, Boris Furtula, Mohammad Hossein Ahmadi · 2013 · Filomat
71. How similar are those molecules after all? Use two descriptors and you will have three different answers
    Andreas Bender · 2010 · Expert Opinion on Drug Discovery
72. Graph Kernels for Molecular Similarity
    Matthias Rupp, Gisbert Schneider · 2010 · Molecular Informatics
73. Generalization of pair correlation method (PCM) for non‐parametric variable selection
    Károly Héberger, Róbert Rajkó · 2002 · Journal of Chemometrics
74. Multi-target spectral moment: QSAR for antifungal drugs vs. different fungi species
    Francisco Prado-Prado, Fernanda Borges, Lázaro G. Pérez‐Montoto, Humberto González‐Díaz · 2009 · European Journal of Medicinal Chemistry
75. High-quality and universal empirical atomic charges for chemoinformatics applications
    Stanislav Geidl, Tomáš Bouchal, Tomáš Raček, Radka Svobodová Vařeková, Václav Hejret, Aleš Křenek, Ruben A Abagyan, Jaroslav Koča · 2015 · Journal of Cheminformatics
76. A comprehensive evaluation of novel oximes in creation of butyrylcholinesterase-based nerve agent bioscavengers
    Maja Katalinić, Nikolina Maček Hrvat, Krešimir Baumann, Sara Morasi Piperčić, Sandro Makarić, Srđanka Tomić, Ozren Jović, Tomica Hrenar, Ante Miličević, Dubravko Jelić et al. · 2016 · Toxicology and Applied Pharmacology
77. The hyper-zagreb index for an infinite family of nanostar dendrimer
    Wei Gao, Mohammad Reza Farahani · 2017 · Journal of Discrete Mathematical Sciences and Cryptography
78. On Certain Topological Indices of Boron Triangular Nanotubes
    Adnan Aslam, Safyan Ahmad, Wei Gao · 2017 · Zeitschrift für Naturforschung A
79. Essential oils of coriander and sage: Investigation of chemical profile, thermal properties and QSRR analysis
    Darko M. Micic, Sanja Ostojić, Lato L. Pezo · 2019 · Industrial Crops and Products
80. Classification of alkaloids according to the starting substances of their biosynthetic pathways using graph convolutional neural networks
    Ryohei Eguchi, Naoaki Ono, Aki Hirai Morita, Tetsuo Katsuragi, Satoshi Nakamura, Ming Huang, Md. Altaf‐Ul‐Amin, Shigehiko Kanaya · 2019 · BMC Bioinformatics
81. Fr-PPIChem: An Academic Compound Library Dedicated to Protein–Protein Interactions
    Nicolas Bosc, Christophe Müller, Laurent Hoffer, David Lagorce, Stéphane Bourg, Carine Derviaux, Marie‐Edith Gourdel‐Martin, Jean‐Christophe Rain, Thomas W. Miller, Bruno O. Villoutreix et al. · 2020 · ACS Chemical Biology
82. A systematic modeling methodology of deep neural network‐based structure‐property relationship for rapid and reliable prediction on flashpoints
    Huaqiang Wen, Yang Su, Zihao Wang, Saimeng Jin, Jingzheng Ren, Weifeng Shen, Mario R. Eden · 2021 · AIChE Journal
83. Ligand binding to domain-3 of human serum albumin: a chemometric analysis
    Philip J. Hajduk, Renaldo R. Mendoza, Andrew M. Petros, Jeffrey R. Huth, Mark G. Bures, Stephen W. Fesik, Yvonne Connolly Martin · 2003 · Journal of Computer-Aided Molecular Design
84. A novel non-stochastic quadratic fingerprints-based approach for the ‘in silico’ discovery of new antitrypanosomal compounds
    Alina Montero, Celeste Vega, Yovani Marrero‐Ponce, Miriam Soledad Rolón, Alicia Gómez‐Barrio, José Antonio Escario, Vicente J. Arán, A. R. Martínez‐Fernández, Alfredo Meneses‐Marcel · 2005 · Bioorganic & Medicinal Chemistry
85. Genetic programming for human oral bioavailability of drugs
    Francesco Archetti, Stefano Lanzeni, Enza Messina · 2006 · Genetic and Evolutionary Computation Conference (GECCO)
86. Modeling Toxicity by Using Supervised Kohonen Neural Networks
    Paolo Mazzatorta, Marjan Vračko, Aneta Jezierska, Emilio Benfenati · 2003 · Journal of Chemical Information and Computer Sciences
87. 2D MI-DRAGON: A new predictor for protein–ligands interactions and theoretic-experimental studies of US FDA drug-target network, oxoisoaporphine inhibitors for MAO-A and human parasite proteins
    Francisco Prado-Prado, Xerardo Garcia-mera B, Manuel Escobar, Eduardo Sobarzo‐Sánchez, Matilde Yáñez, Pablo Riera-Fernández, Humberto González‐Díaz · 2011 · European Journal of Medicinal Chemistry
88. Nicotinic Acetylcholine Receptors as Spinosyn Targets for Insect Pest Management
    Chaoxian Geng, Gerald B. Watson, Thomas C. Sparks · 2013 · Advances in insect physiology
89. How Chemical Structure Determines Physical, Chemical, and Technological Properties: An Overview Illustrating the Potential of Quantitative Structure−Property Relationships for Fuels Science
    ALAN ROY KATRITZKY, Dan C. Fara · 2005 · Energy & Fuels
90. QSAR Study and Molecular Design of Open-Chain Enaminones as Anticonvulsant Agents
    Juan Ceferino Garro Martinez, Pablo R. Duchowicz, Mario R. Estrada · 2011 · International Journal of Molecular Sciences
91. Quantitative structure-retention relationships of pesticides in reversed-phase high-performance liquid chromatography
    Massimiliano Aschi, Angelo Antonio D’Archivio, Maria Anna Maggi · 2006 · Analytica Chimica Acta
92. Identification of Metabotropic Glutamate Receptor Subtype 5 Potentiators Using Virtual High-Throughput Screening
    Ralf Mueller, Alice L. Rodriguez, Eric S. Dawson, Mariusz Butkiewicz, Thuy Nguyen, Stephen Oleszkiewicz, Annalen Bleckmann, C. David Weaver, Craig W. Lindsley, Peter Jeffrey Conn et al. · 2010 · ACS Chemical Neuroscience
93. Towards interoperable and reproducible QSAR analyses: Exchange of datasets
    Ola Spjuth, Egon Willighagen, Rajarshi Guha, Martin Eklund, Jarl E. S. Wikberg · 2010 · Journal of Cheminformatics
94. QSPR study of Setschenow constants of organic compounds using MLR, ANN, and SVM analyses
    Jie Xu, Lei Wang, Luoxin Wang, Xiaolin Shen, Weilin Xu · 2011 · Journal of Computational Chemistry
95. Electrochemical Properties of Substituted 2‐Methyl‐1,4‐Naphthoquinones: Redox Behavior Predictions
    Mourad Elhabiri, Pavel Sidorov, Elena Cesar-Rodo, Gilles Marcou, Don Antoine Lanfranchi, Elisabeth Davioud–Charvet, Dragos Horvath, Alexandre A. Varnek · 2014 · Chemistry - A European Journal
96. A survey on adverse drug reaction studies: data, tasks and machine learning methods
    Đức Anh Nguyễn, Canh Hao Nguyen, Hiroshi Mamitsuka · 2019 · Briefings in Bioinformatics
97. In silico ADME modelling 2: Computational models to predict human serum albumin binding affinity using ant colony systems
    Sitarama Brahmam Gunturi, Narayanan Ramamurthi, Akash Khandelwal · 2006 · Bioorganic & Medicinal Chemistry
98. Use of self-organizing maps and molecular descriptors to predict the cytotoxic activity of sesquiterpene lactones
    Mariane B. Fernandes, Luciana Scotti, Marcelo J. P. Ferreira · 2008 · European Journal of Medicinal Chemistry
99. Pharmaceutical Strategy and Innovation: An Academics Perspective
    Ian R. Baxendale, John J. Hayward, Steven V. Ley, Geoffrey K. Tranmer · 2007 · ChemMedChem
100. Systematic Computational Analysis of Structure–Activity Relationships: Concepts, Challenges and Recent Advances
     Lisa Peltason, Jürgen Bajorath · 2009 · Future Medicinal Chemistry