Cited by 4,107Graph theory and applicationsComputational Drug Discovery MethodsAdvanced Chemical Physics Studies

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Handbook of Molecular Descriptors

Todeschini, Roberto, Consonni, Viviana·2000·Methods and Principles in Medicinal Chemistry

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Abstract

Users guide notations acronyms list of molecular descriptors. Appendices: counting and topological descriptors calculation of descriptors tables of molecular descriptor values.

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Background
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“More detailed information about existing descriptors is available in the literature [9] and some descriptors are mentioned hereafter.”
Background
Quantitative Toxicity Prediction via Meta Ensembling of Multitask Deep Learning Models
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“These two classical topological indices (M1 and M2) reflect the extent of branching of the molecular carbon-atom skeleton [3, 21].”
Background
Structural Determinants of Tau Aggregation Inhibitor Potency
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“[10] described an algorithm that determines a tree of fixed degree sequence that maximizes the (general) Randić index for α = 1 (also known as the second Zagreb index [11]).”
Predicting Fate-Related Physicochemical Properties
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BIreactive: A Machine-Learning Model to Estimate Covalent Warhead Reactivity
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Mostar index: Results and perspectives
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Unified Markov thermodynamics based on stochastic forms to classify drugs considering molecular structure, partition system, and biological species:
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Quantitative structure–retention relationships XIV
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Development of Binary Classification of Structural Chromosome Aberrations for a Diverse Set of Organic Compounds from Molecular Structure
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TOPS-MODE versus DRAGON descriptors to predict permeability coefficients through low-density polyethylene
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“Eight other models were developed using the computer software Dragon [33], and calculating the Constitutional, Topological, BCUT, 2D autocorrelations, Geometrical, RDF, 3D-MORSE and GETAWAY descriptors [ 39 ].”
Method
Neighborhood degree sum-based molecular descriptors of fractal and Cayley tree dendrimers
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Discovery of new PKN2 inhibitory chemotypes via QSAR-guided selection of docking-based pharmacophores
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Scaffold‐Directed Face Selectivity Machine‐Learned from Vectors of Non‐covalent Interactions
Moskal, M., Beker, W., Szymkuć, S., & Grzybowski, B. A. (2021) · Angewandte Chemie International Edition · doi:10.1002/anie.202101986 · Cited by 43
A survey on computational taste predictors
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“Physiochemical descriptors for compounds were chosen based on the Handbook of Molecular Descriptors [52], resulting in 46 and 20 descriptors for the bitterant verification and TAS2R recognition models, respectively.”
Method
De novo drug design through artificial intelligence: an introduction
Crucitti, D., Míguez, C. P., Arias, J. Á. D., Prada, D. B. F., & Orgueira, A. M. (2024) · Frontiers in Hematology · doi:10.3389/frhem.2024.1305741 · Cited by 50
Bond‐Based 2D Quadratic Fingerprints in QSAR Studies: Virtual and In vitro Tyrosinase Inhibitory Activity Elucidation
Casañola‐Martín, G. M., Marrero‐Ponce, Y., Khan, M. T. H., Khan, S. B., Torrens, F., Pérez‐Jiménez, F., Rescigno, A., & Abad, C. (2010) · Chemical Biology & Drug Design · doi:10.1111/j.1747-0285.2010.01032.x · Cited by 43
Trees with the seven smallest and eight greatest Harary indices
Xu, K. (2011) · Discrete Applied Mathematics · doi:10.1016/j.dam.2011.08.014 · Cited by 43
“Mathematical properties and applications of the Wiener index and hyper-Wiener index are extensively reported in the literature [1,6,7,9,10,17,13,12,16,15,22,25,26,29–32,38].”
Background
Application of an expert system based on Genetic Algorithm–Adaptive Neuro-Fuzzy Inference System (GA–ANFIS) in QSAR of cathepsin K inhibitors
Shahlaei, M., Madadkar‐Sobhani, A., Saghaie, L., & Fassihi, A. (2011) · Expert Systems with Applications · doi:10.1016/j.eswa.2011.11.106 · Cited by 43
“Detailed explanation about this descriptor can be found in Todeschini and Consonni (2000).”
Background
Molecular Similarity Methods for Predicting Cross-Reactivity With Therapeutic Drug Monitoring Immunoassays
Krasowski, M. D., Siam, M. G., Iyer, M., & Ekins, S. (2009) · Therapeutic Drug Monitoring · doi:10.1097/ftd.0b013e31819c1b83 · Cited by 44
Modeling of photooxidative degradation of aromatics in water matrix; combination of mechanistic and structural-relationship approach
Juretić, D., Kušić, H., Dionysiou, D. D., et al. (2014) · Chemical Engineering Journal · doi:10.1016/j.cej.2014.07.053 · Cited by 43
Environmental aspects on the photodegradation of reactive triazine dyes in aqueous media
Kušić, H., Koprivanac, N., & Božić, A. L. (2012) · Journal of Photochemistry and Photobiology A Chemistry · doi:10.1016/j.jphotochem.2012.11.018 · Cited by 43
Integrated QSPR models to predict the soil sorption coefficient for a large diverse set of compounds by using different modeling methods
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Distance spectral radius of graphs with r pendent vertices
Bose, S. S., Nath, M., & Paul, S. (2011) · Linear Algebra and its Applications · doi:10.1016/j.laa.2011.04.041 · Cited by 43
“The distance spectral radius is a useful molecular descriptor in QSPRmodeling, as demonstrated by Consonni and Todeschini [6,18].”
Method
Generalized graph entropies
Dehmer, M., & Mowshowitz, A. (2011) · Complexity · doi:10.1002/cplx.20379 · Cited by 43
“The broad range of research on entropy and graphs is exemplified in [5, 6, 29, 37].”
Background
Modeling the Cellular Uptake of Magnetofluorescent Nanoparticles in Pancreatic Cancer Cells: A Quantitative Structure Activity Relationship Study
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Quantitative structure activity relationships studies of non-steroidal anti-inflammatory drugs: A review
Nadar, S., Dhokchawle, B. V., & Tauro, S. J. (2016) · Arabian Journal of Chemistry · doi:10.1016/j.arabjc.2016.03.002 · Cited by 46
QSAR study of the acute toxicity to fathead minnow based on a large dataset
Wu, X. F., Zhang, Q., & Hu, J. (2016) · SAR and QSAR in environmental research · doi:10.1080/1062936x.2015.1137353 · Cited by 43
“The meaning and block of SM6_B(p) and other Dragon descriptors are listed in Table 2, and the detailed explanation can be found in Todeschini and Consonni [44]. log Kow is the octanol–water partition coefficient that expresses the lipophilicity of a molecule, and lipophilicity represents the driving force of narcosis…”
Background
Collision cross section predictions using 2-dimensional molecular descriptors
Soper-Hopper, M. T., Petrov, A. S., Howard, J., Yu, S., Forsythe, J. G., Grover, M. A., & Fernández, F. M. (2017) · Chemical Communications · doi:10.1039/c7cc04257d · Cited by 42
coral Software: QSAR for Anticancer Agents
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Exploration of linear modelling techniques and their combination with multivariate adaptive regression splines to predict gastro-intestinal absorption of drugs
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Operator equalisation, bloat and overfitting
Silva, S., & Vanneschi, L. (2009) · Genetic and Evolutionary Computation Conference (GECCO) · doi:10.1145/1569901.1570051 · Cited by 43
“For a detailed discussion on molecular descriptors, see for instance [18].”
Background
Prediction of acetylcholinesterase inhibitors and characterization of correlative molecular descriptors by machine learning methods
Lv, W., & Xue, Y. W. (2009) · European Journal of Medicinal Chemistry · doi:10.1016/j.ejmech.2009.12.038 · Cited by 43
Generalized modeling of enzyme–ligand interactions using proteochemometrics and local protein substructures
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“are geometrical descriptors and included properties such as radius of gyration and 3D Wiener index.(17) All descrip569 MODELING OF PROTEIN–LIGAND INTERACTIONS”
Background
QSAR and Proteo-chemometric Analysis of the Interaction of a Series of Organic Compounds with Melanocortin Receptor Subtypes
Lapins, M., Prūsis, P., Mutule, I., Mutulis, F., & Wikberg, J. E. S. (2003) · Journal of Medicinal Chemistry · doi:10.1021/jm020945m · Cited by 43
Stochastic molecular descriptors for polymers. 1. Modelling the properties of icosahedral viruses with 3D-Markovian negentropies
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Authors: Todeschini, R., & Consonni, V.
ORCID: Todeschini, Roberto
Consonni, Viviana
Venue: Methods and Principles in Medicinal Chemistry
Publisher: Wiley
Published: 2000-09-22
ISSN: 1432-4636 (ISSN-L)
1865-0562
DOI: 10.1002/9783527613106
OpenAlex: W1545231783
Cited by: 4,107
References: 0
Citations by year: 2026: 55 · 2025: 93 · 2024: 145 · 2023: 149 · 2022: 143 · 2021: 201 · 2020: 183 · 2019: 177 · 2018: 163 · 2017: 176 · 2016: 191 · 2015: 171 · 2014: 170 · 2013: 188 · 2012: 231
FWCI: 32.85
Type: book
Language: en
Open access: closed
Licence: doi.wiley.com/10.1002/tdm_license_1.1 (tdm)
Locations: Methods and principles in medicinal chemistry (publishedVersion)
BOA (University of Milano-Bicocca) (submittedVersion)
Topics: Physical Sciences › Mathematics › Discrete Mathematics and Combinatorics › Graph theory and applications
Life Sciences › Pharmacology, Toxicology and Pharmaceutics › Drug Discovery › Computational Drug Discovery Methods
Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Advanced Chemical Physics Studies
Keywords: molecular descriptors, topological indices, chemical graph theory

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Handbook of Molecular Descriptors

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