An automated PLS search for biologically relevant QSAR descriptors

Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings 1PII of original article: S0169-409X(96)00423-1. The article was originally published in Advanced Drug Delivery Reviews 23 (1997) 3–25. 1

Lipinski, C. A., Lombardo, F., Dominy, B. W., & Feeney, P. J. (2001) · Advanced Drug Delivery Reviews · doi:10.1016/s0169-409x(00)00129-0 · Cited by 18,139 · see citing works

Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings

Lipinski, C. A., Lombardo, F., Dominy, B. W., & Feeney, P. J. (1997) · Advanced Drug Delivery Reviews · doi:10.1016/s0169-409x(96)00423-1 · Cited by 11,484 · see citing works

SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules

Weininger, D. (1988) · Journal of Chemical Information and Computer Sciences · doi:10.1021/ci00057a005 · Cited by 7,436 · see citing works

Iterative partial equalization of orbital electronegativity—a rapid access to atomic charges

Gasteiger, J., & Marsili, M. (1980) · Tetrahedron · doi:10.1016/0040-4020(80)80168-2 · Cited by 4,157 · see citing works

Handbook of Molecular Descriptors

Todeschini, R., & Consonni, V. (2000) · Methods and Principles in Medicinal Chemistry · doi:10.1002/9783527613106 · Cited by 4,107 · cited 1× · see citing works

Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins

Cramer, R. D., Patterson, D. E., & Bunce, J. D. (1988) · Journal of the American Chemical Society · doi:10.1021/ja00226a005 · Cited by 3,931 · see citing works

A computational procedure for determining energetically favorable binding sites on biologically important macromolecules

Goodford, P. J. (1985) · Journal of Medicinal Chemistry · doi:10.1021/jm00145a002 · Cited by 2,642 · see citing works

The collinearity problem in linear regression. The Partial Least Squares (PLS) approach to generalized inverses

Wold, S., Ruhe, A., Wold, H., & Dunn, III (1984) · SIAM Journal on Scientific and Statistical Computing · doi:10.1137/0905052 · Cited by 2,529 · see citing works

Cross-Validatory Estimation of the Number of Components in Factor and Principal Components Models

Wold, S. (1978) · Technometrics · doi:10.1080/00401706.1978.10489693 · Cited by 2,506 · see citing works

<i>p</i>-σ-π Analysis. A Method for the Correlation of Biological Activity and Chemical Structure

Hansch, C., & Fujita, T. (1964) · Journal of the American Chemical Society · doi:10.1021/ja01062a035 · Cited by 2,313 · see citing works

Reoptimization of MDL Keys for Use in Drug Discovery

Durant, J. L., Leland, B. A., Henry, D. R., & Nourse, J. G. (2002) · Journal of Chemical Information and Computer Sciences · doi:10.1021/ci010132r · Cited by 1,886 · see citing works

PLS regression methods

Höskuldsson, A. (1988) · Journal of Chemometrics · doi:10.1002/cem.1180020306 · Cited by 1,882 · see citing works

Electronegativity. I. Orbital Electronegativity of Neutral Atoms

Hinze, J., & Jaffe, H. H. (1962) · Journal of the American Chemical Society · doi:10.1021/ja00863a008 · Cited by 1,128 · see citing works

Molecular Connectivity in Structure-Activity Analysis

Kier, L. B., & Hall, L. H. (1986) · Medical Entomology and Zoology · Cited by 1,083 · see citing works

A Mathematical Contribution to Structure-Activity Studies

Free, S. M., & Wilson, J. W. (1964) · Journal of Medicinal Chemistry · doi:10.1021/jm00334a001 · Cited by 953 · see citing works

3D QSAR in drug design : theory, methods and applications

Kubinyi, H. (2000) · Medical Entomology and Zoology · Cited by 858 · see citing works

Crossvalidation, Bootstrapping, and Partial Least Squares Compared with Multiple Regression in Conventional QSAR Studies

CRAMER, R. D. I., Bunce, J. D., Patterson, D. E., & Frank, I. E. (1988) · Quantitative Structure-Activity Relationships · doi:10.1002/qsar.19880070105 · Cited by 833 · see citing works

“Scaffold-Hopping” by Topological Pharmacophore Search: A Contribution to Virtual Screening

Schneider, G., Neidhart, W. L., Giller, T., & Schmid, G. (1999) · Angewandte Chemie International Edition · doi:10.1002/(sici)1521-3773(19991004)38:19 · Cited by 715 · see citing works

Rational selection of training and test sets for the development of validated QSAR models

Golbraikh, A., Shen, M., Xiao, Z., Xiao, Y.-D., Lee, K.-H., & Tropsha, A. (2003) · Journal of Computer-Aided Molecular Design · doi:10.1023/a:1025386326946 · Cited by 712 · see citing works

Calculating log Poct from structures

Leo, A. J. (1993) · Chemical Reviews · doi:10.1021/cr00020a001 · Cited by 705 · see citing works

Molecular Connectivity in Structure–activity Analysis

Unger, S. (1987) · Journal of Pharmaceutical Sciences · doi:10.1002/jps.2600760325 · Cited by 631 · see citing works

Property distribution of drug-related chemical databases*

Oprea, T. I. (2000) · Journal of Computer-Aided Molecular Design · doi:10.1023/a:1008130001697 · Cited by 629 · see citing works

Comparison of Support Vector Machine and Artificial Neural Network Systems for Drug/Nondrug Classification

Byvatov, E., Fechner, U., Sadowski, J., & Schneider, G. (2003) · Journal of Chemical Information and Computer Sciences · doi:10.1021/ci0341161 · Cited by 569 · see citing works

Molecular Structure Description: The Electrotopological State

Kier, L. B., & Hall, L. H. (1999) · Medical Entomology and Zoology · Cited by 467 · see citing works

3D QSAR in Drug Design

Kubinyi, H., Folkers, G., & Martin, Y. C. (1998) · Springer eBooks · doi:10.1007/0-306-46857-3 · Cited by 379 · see citing works

Chemography: The Art of Navigating in Chemical Space

Oprea, T. I., & Gottfries, J. (2001) · Journal of Combinatorial Chemistry · doi:10.1021/cc0000388 · Cited by 351 · see citing works

Electronegativity. II. Bond and Orbital Electronegativities

Hinze, J., Whitehead, J. C., & Jaffe, H. H. (1963) · Journal of the American Chemical Society · doi:10.1021/ja00885a008 · Cited by 350 · see citing works

The Characterization of Chemical Structures Using Molecular Properties. A Survey

Livingstone, D. J. (1999) · Journal of Chemical Information and Computer Sciences · doi:10.1021/ci990162i · Cited by 253 · see citing works

Chem-Bioinformatics: Comparative QSAR at the Interface between Chemistry and Biology

Hansch, C. H., Hoekman, D., Leo, A. J., Weininger, D., & Selassie, C. D. (2002) · Chemical Reviews · doi:10.1021/cr0102009 · Cited by 218 · see citing works

Unsupervised Forward Selection: A Method for Eliminating Redundant Variables

Whitley, D. C., Ford, M. G., & Livingstone, D. J. (2000) · Journal of Chemical Information and Computer Sciences · doi:10.1021/ci000384c · Cited by 182 · see citing works

Prediction of Aqueous Solubility of Organic Compounds by the General Solubility Equation (GSE)

Ran, Y., Jain, N., & Yalkowsky, S. H. (2001) · Journal of Chemical Information and Computer Sciences · doi:10.1021/ci010287z · Cited by 161 · see citing works

Calculation of Abraham descriptors from solvent–water partition coefficients in four different systems; evaluation of different methods of calculation

Zissimos, A. M., Abraham, M. H., Barker, M. C., Box, K. J., & Tam, K. Y. (2002) · Journal of the Chemical Society Perkin Transactions 2 · doi:10.1039/b110143a · Cited by 136 · see citing works

Seleção de variáveis em QSAR

Ferreira, M. M. C., Montanari, C. A., & Gaudio, A. C. (2002) · Química Nova · doi:10.1590/s0100-40422002000300017 · Cited by 135 · see citing works

Topological Indices: Their Nature and Mutual Relatedness

Basak, S. C., Balaban, A. T., Grunwald, G. D., & Gute, B. D. (2000) · Journal of Chemical Information and Computer Sciences · doi:10.1021/ci990114y · Cited by 117 · see citing works

Complete Thermodynamic Description of H‐Bonding in the Framework of Multiplicative Approach

Raevsky, O. A., Grigorev, V. Y., Kireev, D., & Zefirov, N. S. (1992) · Quantitative Structure-Activity Relationships · doi:10.1002/qsar.19920110109 · Cited by 114 · see citing works

Multiobjective Optimization in Quantitative Structure−Activity Relationships: Deriving Accurate and Interpretable QSARs

Nicolotti, O., Gillet, V. J., Fleming, P. J., & Green, D. V. S. (2002) · Journal of Medicinal Chemistry · doi:10.1021/jm020919o · Cited by 97 · see citing works

On the Role of Polarizability in Chemical−Biological Interactions

Hansch, C. H., Steinmetz, W. E., Leo, A. J., Mekapati, S. B., Kurup, A., & Hoekman, D. (2002) · Journal of Chemical Information and Computer Sciences · doi:10.1021/ci020378b · Cited by 95 · see citing works

Simultaneous prediction of aqueous solubility and octanol/water partition coefficient based on descriptors derived from molecular structure

Livingstone, D. J., Ford, M. G., Huuskonen, J. J., & Salt, D. W. (2001) · Journal of Computer-Aided Molecular Design · doi:10.1023/a:1012284411691 · Cited by 75 · see citing works

Model building in structure-activity relations. Reexamination of adrenergic blocking activity of .beta.-halo-.beta.-arylalkylamines

Unger, S., & Hansch, C. H. (1973) · Journal of Medicinal Chemistry · doi:10.1021/jm00265a001 · Cited by 75 · see citing works

Topological and Stereochemical Molecular Descriptors for Databases Useful in QSAR, Similarity/Dissimilarity and Drug Design

Balaban, A. T. (1998) · SAR and QSAR in environmental research · doi:10.1080/10629369808033259 · Cited by 62 · see citing works

On the information content of 2D and 3D descriptors for QSAR

Oprea, T. I. (2002) · Journal of the Brazilian Chemical Society · doi:10.1590/s0103-50532002000600013 · Cited by 29 · see citing works

A fast empirical method for the calculation of molecular polarizability

Glen, R. C. (1994) · Journal of Computer-Aided Molecular Design · doi:10.1007/bf00125380 · Cited by 27 · see citing works

ChemInform Abstract: ON MODEL BUILDING IN STRUCTURE‐ACTIVITY RELATIONSHIPS, A REEXAMINATION OF ADRENERGIC BLOCKING ACTIVITY OF BETA‐HALO‐BETA‐ARYLALKYLAMINES

UNGER, S. H., & Hansch, C. H. (1973) · ChemInform · doi:10.1002/chin.197343476 · Cited by 9 · see citing works

A simple iteration algorithm for PLS regression

Zhu, E., & Barnes, R. M. (1995) · Journal of Chemometrics · doi:10.1002/cem.1180090504 · Cited by 6 · see citing works

A review of variable selection methods in Partial Least Squares Regression

Mehmood, T., Liland, K. H., Snipen, L. G., & Sæbø, S. (2012) · Chemometrics and Intelligent Laboratory Systems · doi:10.1016/j.chemolab.2012.07.010 · Cited by 1,597 · see citing works

Chemical predictive modelling to improve compound quality

Cumming, J. G., Davis, A. M., Mureşan, S., Haeberlein, M., & Chen, H. (2013) · Nature Reviews Drug Discovery · doi:10.1038/nrd4128 · Cited by 309 · see citing works

Early detection of apple bruises on different background colors using hyperspectral imaging

ElMasry, G. M., Wang, N., Vigneault, C., Qiao, J., & Elsayed, A. (2007) · LWT · doi:10.1016/j.lwt.2007.02.022 · Cited by 273 · see citing works

Artificial Intelligence for Drug Discovery: Are We There Yet?

Hasselgren, C., & Oprea, T. I. (2024) · Annual Review of Pharmacology and Toxicology · doi:10.1146/annurev-pharmtox-040323-040828 · Cited by 236 · see citing works

QSAR − How Good Is It in Practice? Comparison of Descriptor Sets on an Unbiased Cross Section of Corporate Data Sets

Gedeck, P., Rohde, B., & Bartels, C. (2006) · Journal of Chemical Information and Modeling · doi:10.1021/ci050413p · Cited by 219 · see citing works

Flaws in evaluation schemes for pair-input computational predictions

Park, Y., & Marcotte, E. M. (2012) · Nature Methods · doi:10.1038/nmeth.2259 · Cited by 213 · see citing works

A Bootstrap-VIP approach for selecting wavelength intervals in spectral imaging applications

Gosselin, R., Rodrigue, D., & Duchesne, C. (2009) · Chemometrics and Intelligent Laboratory Systems · doi:10.1016/j.chemolab.2009.09.005 · Cited by 198 · see citing works

Similarity Searching Using 2D Structural Fingerprints

Willett, P. (2010) · Methods in molecular biology · doi:10.1007/978-1-60761-839-3_5 · Cited by 133 · see citing works

QNA-based ‘Star Track’ QSAR approach

Filimonov, D. A., Zakharov, A. V., Lagunin, A. A., & Poroikov, V. (2009) · SAR and QSAR in environmental research · doi:10.1080/10629360903438370 · Cited by 99 · see citing works

Representation of chemical structures

Warr, W. A. (2011) · Wiley Interdisciplinary Reviews Computational Molecular Science · doi:10.1002/wcms.36 · Cited by 91 · see citing works

A Partial Least Squares based algorithm for parsimonious variable selection

Mehmood, T., Martens, H. A., Sæbø, S., Warringer, J., & Snipen, L. G. (2011) · Algorithms for Molecular Biology · doi:10.1186/1748-7188-6-27 · Cited by 90 · see citing works

From Structure Diagrams to Visual Chemical Patterns

Schomburg, K. T., Ehrlich, H., Stierand, K., & Rarey, M. (2010) · Journal of Chemical Information and Modeling · doi:10.1021/ci100209a · Cited by 70 · see citing works

The Presynaptic Component of the Serotonergic System is Required for Clozapine's Efficacy

Yadav, P. N., Abbas, A. I., Farrell, M. S., Setola, V., Sciaky, N., Huang, X., Kroeze, W. K., Crawford, L. K., Piel, D., Keiser, M. J., et al. (2010) · Neuropsychopharmacology · doi:10.1038/npp.2010.195 · Cited by 66 · see citing works

Design of novel anti-cancer drugs targeting TRKs inhibitors based 3D QSAR, molecular docking and molecular dynamics simulation

Er-rajy, M., fadili, M. E., Mujwar, S., Zarougui, S., & Elhallaoui, M. (2023) · Journal of Biomolecular Structure and Dynamics · doi:10.1080/07391102.2023.2170471 · Cited by 56 · see citing works

Modeling calcium channel antagonistic activity of dihydropyridine derivatives using QTMS indices analyzed by GA-PLS and PC-GA-PLS

Mohajeri, A., Hemmateenejad, B., Mehdipour, A. R., & Miri, R. (2007) · Journal of Molecular Graphics and Modelling · doi:10.1016/j.jmgm.2007.09.002 · Cited by 55 · see citing works

Application of 3D-QSAR for Identification of Descriptors Defining Bioactivity of Antimicrobial Peptides

Bhonsle, J. B., Venugopal, D., Huddler, D. P., Magill, A. J., & Hicks, R. P. (2007) · Journal of Medicinal Chemistry · doi:10.1021/jm070884y · Cited by 54 · see citing works

Automated QSPR through Competitive Workflow

Cartmell, J., Enoch, S. J., Krstajić, D., & Leahy, D. E. (2005) · Journal of Computer-Aided Molecular Design · doi:10.1007/s10822-005-9029-8 · Cited by 53 · see citing works

An atom counting strategy towards analyzing the biological activity of sex hormones

Roy, D. R., Pal, N., Mitra, A., Bultinck, P., Parthasarathi, R., Subramanian, V., & Chattaraj, P. K. (2007) · European Journal of Medicinal Chemistry · doi:10.1016/j.ejmech.2007.01.028 · Cited by 46 · see citing works

Systematic benchmark of substructure search in molecular graphs - From Ullmann to VF2

Ehrlich, H., & Rarey, M. (2012) · Journal of Cheminformatics · doi:10.1186/1758-2946-4-13 · Cited by 42 · see citing works

Evolutionary Computation and QSAR Research

Aguiar‐Pulido, V., Gestal, M., Cruz‐Monteagudo, M., Rabuñal, J. R., Dorado, J., & Munteanu, C. R. (2013) · Current Computer - Aided Drug Design · doi:10.2174/1573409911309020006 · Cited by 40 · see citing works

A hyperspectral imaging sensor for on-line quality control of extruded polymer composite products

Gosselin, R., Rodrigue, D., & Duchesne, C. (2010) · Computers & Chemical Engineering · doi:10.1016/j.compchemeng.2010.07.020 · Cited by 37 · see citing works

Molecular Similarity and Xenobiotic Metabolism

Adams, S. (2010) · doi:10.17863/cam.16274 · Cited by 36 · see citing works

Analysis and use of fragment-occurrence data in similarity-based virtual screening

Arif, S. M., Holliday, J. D., & Willett, P. (2009) · Journal of Computer-Aided Molecular Design · doi:10.1007/s10822-009-9285-0 · Cited by 35 · see citing works

A comparative QSAR analysis and molecular docking studies of phenyl piperidine derivatives as potent dual NK1R antagonists/serotonin transporter (SERT) inhibitors

Zare, S., Fereidoonnezhad, M., Afshar, D., & Ramezani, Z. (2016) · Computational Biology and Chemistry · doi:10.1016/j.compbiolchem.2016.12.004 · Cited by 32 · see citing works

QSAR Study of 4‐Aryl‐4H‐Chromenes as a New Series of Apoptosis Inducers Using Different Chemometric Tools

Khoshneviszadeh, M., Edraki, N., Miri, R., Foroumadi, A., & Hemmateenejad, B. (2011) · Chemical Biology & Drug Design · doi:10.1111/j.1747-0285.2011.01284.x · Cited by 32 · see citing works

Technical Note: Development of chemoinformatic tools to enumerate functional groups in molecules for organic aerosol characterization

Ruggeri, G., & Takahama, S. (2016) · Atmospheric chemistry and physics · doi:10.5194/acp-16-4401-2016 · Cited by 32 · see citing works

DemQSAR: predicting human volume of distribution and clearance of drugs

Demir-Kavuk, O., Bentzien, J., Muegge, I., & Knapp, E. (2011) · Journal of Computer-Aided Molecular Design · doi:10.1007/s10822-011-9496-z · Cited by 31 · see citing works

QSAR Study of p56lck Protein Tyrosine Kinase Inhibitory Activity of Flavonoid Derivatives Using MLR and GA-PLS

Fassihi, A., & Sabet, R. (2008) · International Journal of Molecular Sciences · doi:10.3390/ijms9091876 · Cited by 31 · see citing works

Rapid LA-REIMS and comprehensive UHPLC-HRMS for metabolic phenotyping of feces

Meulebroek, L. V., Cameron, S. J. S., Plekhova, V., Spiegeleer, M. D., Wijnant, K., Michels, N., Henauw, S. D., Lapauw, B., Takáts, Z., & Vanhaecke, L. (2020) · Talanta · doi:10.1016/j.talanta.2020.121043 · Cited by 30 · see citing works

AutoWeka: Toward an Automated Data Mining Software for QSAR and QSPR Studies

Nantasenamat, C., Worachartcheewan, A., Jamsak, S., Preeyanon, L., Shoombuatong, W., Simeon, S., Mandi, P., Isarankura‐Na‐Ayudhya, C., & Prachayasittikul, V. (2014) · Methods in molecular biology · doi:10.1007/978-1-4939-2239-0_8 · Cited by 29 · see citing works

QSPR modeling bioconcentration factor (BCF) by balance of correlations

Toropov, A. A., Toropova, A. P., & Benfenati, E. (2009) · European Journal of Medicinal Chemistry · doi:10.1016/j.ejmech.2009.01.023 · Cited by 28 · see citing works

Novel semi-automated methodology for developing highly predictive QSAR models: application for development of QSAR models for insect repellent amides

Bhonsle, J. B., Bhattacharjee, A. K., & Gupta, R. K. (2006) · Journal of Molecular Modeling · doi:10.1007/s00894-006-0132-0 · Cited by 27 · see citing works

Chemoinformatic regression methods and their applicability domain

Dutschmann, T., Schlenker, V., & Baumann, K. (2024) · Molecular Informatics · doi:10.1002/minf.202400018 · Cited by 26 · see citing works

Application of quantum topological molecular similarity descriptors in QSPR study of the O‐methylation of substituted phenols

Hemmateenejad, B., & Mohajeri, A. (2007) · Journal of Computational Chemistry · doi:10.1002/jcc.20787 · Cited by 25 · see citing works

Characterization of the biosolids composting process by hyperspectral analysis

Ilani, T., Herrmann, I., Karnieli, A., & Arye, G. (2015) · Waste Management · doi:10.1016/j.wasman.2015.11.043 · Cited by 23 · see citing works

Unravelling the metabolic impact of SBS-associated microbial dysbiosis: Insights from the piglet short bowel syndrome model

Pereira-Fantini, P. M., Byars, S. G., Pitt, J., Lapthorne, S., Fouhy, F., Cotter, P. D., & Bines, J. E. (2017) · Scientific Reports · doi:10.1038/srep43326 · Cited by 22 · see citing works

Ligand Efficiency Indices (LEIs): More than a Simple Efficiency Yardstick

Abad‐Zapatero, C., & Blasi, D. (2011) · Molecular Informatics · doi:10.1002/minf.201000161 · Cited by 22 · see citing works

Design, Synthesis, Docking, 2D‐QSAR Modelling, Anticancer and Antioxidant Evaluation of Some New Azo‐Compounds Derivatives and Investigation of Their Fluorescence Properties

Hamed, E. O., elsayed, D. A., Assy, M. G., & Shehab, W. S. (2022) · ChemistrySelect · doi:10.1002/slct.202202534 · Cited by 20 · see citing works

Quantitative structure–reactivity relationship studies on the catalyzed Michael addition reactions

Hemmateenejad, B., Sanchooli, M., & Mehdipour, A. R. (2008) · Journal of Physical Organic Chemistry · doi:10.1002/poc.1491 · Cited by 20 · see citing works

A Selective Ligand for Estrogen Receptor Proteins Discriminates Rapid and Genomic Signaling

Revankar, C. M., Bologa, C., Pepermans, R. A., Sharma, G., Petrie, W. K., Alcon, S. N., Field, A. S., Ramesh, C., Parker, M. A., Savchuk, N., et al. (2019) · Cell chemical biology · doi:10.1016/j.chembiol.2019.10.009 · Cited by 20 · see citing works

Interactive design of generic chemical patterns

Schomburg, K. T., Wetzer, L., & Rarey, M. (2013) · Drug Discovery Today · doi:10.1016/j.drudis.2013.02.001 · Cited by 19 · see citing works

Descriptor collision and confusion: Toward the design of descriptors to mask chemical structures

Bologa, C., Allu, T. K., Olah, M. M., Kappler, M. A., & Oprea, T. I. (2005) · Journal of Computer-Aided Molecular Design · doi:10.1007/s10822-005-9020-4 · Cited by 19 · see citing works

A metabolomics approach to unravel the regulating role of phytohormones towards carotenoid metabolism in tomato fruit

Meulebroek, L. V., Bussche, J. V., Clercq, N. D., Steppe, K., & Vanhaecke, L. (2014) · Metabolomics · doi:10.1007/s11306-014-0728-9 · Cited by 17 · see citing works

Bruise Detection of Apples Using Hyperspectral Imaging

Wang, N., & ElMasry, G. M. (2010) · Elsevier eBooks · doi:10.1016/b978-0-12-374753-2.10009-7 · Cited by 17 · see citing works

Chemogenomics approaches to novel target discovery

Gaither, L. A. (2007) · Expert Review of Proteomics · doi:10.1586/14789450.4.3.411 · Cited by 17 · see citing works

Aryloxy Alkyl Theophylline Derivatives as Antifungal Agents: Design, Synthesis, Biological Evaluation and Computational Studies

Faghih, Z., Emami, L., Zomoridian, K., Sabet, R., Bargebid, R., Mansourian, A., Zeinali, B., Rostami, Z., & Khabnadideh, S. (2022) · ChemistrySelect · doi:10.1002/slct.202201618 · Cited by 16 · see citing works

Structure-activity models of oral clearance, cytotoxicity, and LD50: a screen for promising anticancer compounds

Boik, J. C., & Newman, R. A. (2008) · BMC Pharmacology · doi:10.1186/1471-2210-8-12 · Cited by 16 · see citing works

Capturing Structure−Activity Relationships from Chemogenomic Spaces

Wendt, B., Uhrig, U., & Bös, F. (2011) · Journal of Chemical Information and Modeling · doi:10.1021/ci100270x · Cited by 15 · see citing works

Analyzing the Impact of Ambient Temperature Indicators on Transformer Life in Different Regions of Chinese Mainland

Bai, C., Gao, W.-S., & Liu, T. (2013) · The Scientific World JOURNAL · doi:10.1155/2013/125896 · Cited by 14 · see citing works

Combining Pharmacophore Fingerprints and PLS-Discriminant Analysis for Virtual Screening and SAR Elucidation

Askjær, S., & Langgård, M. (2008) · Journal of Chemical Information and Modeling · doi:10.1021/ci700356w · Cited by 14 · see citing works

Comparative QSAR Analysis of 3,5-bis (Arylidene)-4-Piperidone Derivatives: the Development of Predictive Cytotoxicity Models.

Edraki, N., Das, U., Hemmateenejad, B., Dimmock, J. R., & Miri, R. (2016) · PubMed Central · Cited by 13 · see citing works

Research article: QSAR Study of Phenoxypyrimidine Derivatives as Potent Inhibitors of p38 Kinase Using different Chemometric Tools

Edraki, N., Hemmateenejad, B., Miri, R., & Khoshneviszadeh, M. (2007) · Chemical Biology & Drug Design · doi:10.1111/j.1747-0285.2007.00597.x · Cited by 13 · see citing works

Sharpening the Toolbox of Computational Chemistry: A New Approximation of CriticalF-Values for Multiple Linear Regression

Krämer, C., Tautermann, C. S., Livingstone, D. J., Salt, D. W., Whitley, D. C., Beck, B., & Clark, T. (2008) · Journal of Chemical Information and Modeling · doi:10.1021/ci800318q · Cited by 13 · see citing works

Quantum Topological QSAR Models based on the MOLMAP Approach

Hemmateenejad, B., Mehdipour, A. R., & Popelier, P. L. A. (2008) · Chemical Biology & Drug Design · doi:10.1111/j.1747-0285.2008.00731.x · Cited by 13 · see citing works

Focused chemistry from annotated libraries

Balakin, K. V., Tkachenko, S. E., Kiselyov, A. S., & Savchuk, N. (2006) · Drug Discovery Today Technologies · doi:10.1016/j.ddtec.2006.12.006 · Cited by 11 · see citing works

Comparative QSAR Studies on Toxicity of Phenol Derivatives Using Quantum Topological Molecular Similarity Indices

Hemmateenejad, B., Mehdipour, A. R., Miri, R., & Shamsipur, M. (2010) · Chemical Biology & Drug Design · doi:10.1111/j.1747-0285.2010.00960.x · Cited by 11 · see citing works

Development of hybrid models by the integration of the read-across hypothesis with the QSAR framework for the assessment of developmental and reproductive toxicity (DART) tested according to OECD TG 414

Pandey, S. K., & Roy, K. (2024) · Toxicology Reports · doi:10.1016/j.toxrep.2024.101822 · Cited by 10 · see citing works

Identification of geographic, climatic, and soil factors dominating Stevia rebaudiana yield and quality

Xu, X., Wei, Q., Guo, J., Zhang, J., Yang, Y., Wang, L., Huang, Z., & Dong, C. (2024) · Industrial Crops and Products · doi:10.1016/j.indcrop.2024.118556 · Cited by 10 · see citing works

Identification and optimization of TDP1 inhibitors from anthraquinone and chalcone derivatives: consensus scoring virtual screening and molecular simulations

Moshawih, S., Goh, H. P., Kifli, N., Badawy, M. A. E. M. D., Ardianto, C., Goh, K. W., & Ming, L. C. (2023) · Journal of Biomolecular Structure and Dynamics · doi:10.1080/07391102.2023.2256870 · Cited by 9 · see citing works

Wavelength intervals selection of illumination for separating objects from backgrounds in color vision applications

Zhu, Z., Qu, X., & Jia, G.-X. (2011) · Journal of Modern Optics · doi:10.1080/09500340.2011.572194 · Cited by 8 · see citing works

OSS popularity: Understanding the relationship between user-developer interaction, market potential and development stage

Clémence, C., Robert, F., & Belbaly, N. (2017) · Systèmes d information & management · doi:10.3917/sim.173.0047 · Cited by 7 · see citing works

Density Functional Theory‐based Quantitative Structure Activity Relationship (QSAR) Study of Alkanol and Alkanthiol Derivatives

Mehdipour, A. R., Safarpour, M. A., Taghavi, F., & Jamali, M. (2009) · QSAR & Combinatorial Science · doi:10.1002/qsar.200860124 · Cited by 7 · see citing works

The Use of Weighted 2D Fingerprints in Similarity-Based Virtual Screening

Arif, S. M., Holliday, J. D., & Willett, P. (2015) · BENTHAM SCIENCE PUBLISHERS eBooks · doi:10.1016/b978-1-68108-198-4.50005-9 · Cited by 6 · see citing works

An Introduction to the Basic Concepts in QSAR-Aided Drug Design

Hamzeh‐Mivehroud, M., Sokouti, B., & Dastmalchi, S. (2015) · Advances in chemical and materials engineering book series · doi:10.4018/978-1-4666-8136-1.ch001 · Cited by 6 · see citing works

Bioactivity Databases

Olah, M. M., & Oprea, T. I. (2007) · Elsevier eBooks · doi:10.1016/b0-08-045044-x/00087-0 · Cited by 6 · see citing works

Analysis of oral and inhalation toxicity of per- and polyfluoroalkylated organic compounds in rats and mice using multivariate QSAR

Silva, N. E., & de Melo, E. B. (2024) · SAR and QSAR in environmental research · doi:10.1080/1062936x.2024.2417250 · Cited by 5 · see citing works

Integrated Virtual Screening of Anthraquinone Derivatives for Anticancer Drug Discovery

Chua, H. M., Moshawih, S., Kifli, N., Goh, H. P., Ming, L. C., & Goh, K. W. (2025) · Journal of Computational Biophysics and Chemistry · doi:10.1142/s2737416525501261 · Cited by 5 · see citing works

A CoMSIA study to design antagonist ligands for the LuxS protein

Caballero, A. J. D., Martínez, E., Puerta, L., Méndez-Cuadro, D., Rodríguez-Cavallo, E., Fang, L., Wnuk, S. F., & Vivas‐Reyes, R. (2013) · New Journal of Chemistry · doi:10.1039/c3nj01162c · Cited by 5 · see citing works

Comparative Hazard Characterization in Food Toxicology

Hammerling, U., Tallsjö, A., Grafström, R., & Ilbäck, N. (2009) · Critical Reviews in Food Science and Nutrition · doi:10.1080/10408390802145617 · Cited by 4 · see citing works

Topological Pharmacophores

Horvath, D. (2008) · Royal Society of Chemistry eBooks · doi:10.1039/9781847558879-00044 · Cited by 4 · see citing works

QSAR of Heterocyclic Compounds in Large Descriptor Spaces

Karelson, M. M., & Dobchev, D. A. (2016) · Advances in heterocyclic chemistry · doi:10.1016/bs.aihch.2016.03.006 · Cited by 4 · see citing works

Application of SMILES to Cheminformatics and Generation of Optimum SMILES Descriptors Using CORAL Software

Toropov, A. A., & Toropova, A. P. (2023) · Challenges and advances in computational chemistry and physics · doi:10.1007/978-3-031-28401-4_3 · Cited by 3 · see citing works

NOVEL METHOD FOR MINING QSPR-RELEVANT CONFORMATIONS

Bhonsle, J. B., & Huddler, D. P. (2008) · Chemical Engineering Communications · doi:10.1080/00986440801963808 · Cited by 3 · see citing works

Incorporating Virtual Reactions into a Logic‐based Ligand‐based Virtual Screening Method to Discover New Leads

Reynolds, C. R., Muggleton, S., & Sternberg, M. J. E. (2015) · Molecular Informatics · doi:10.1002/minf.201400162 · Cited by 3 · see citing works

New Approach to QSPR Modeling of Fullerene C60 Solubility in Organic Solvents: An Application of SMILES-Based Optimal Descriptors

Toropov, A. A., Rasulev, B., Leszczyńska, D., & Leszczyński, J. (2008) · Carbon materials: chemistry and physics/Carbon materials · doi:10.1007/978-1-4020-6845-4_14 · Cited by 2 · see citing works

Application of MOLMAP approach for QSAR modeling of various biological activities using substituent electronic descriptors

Hemmateenejad, B., Mehdipour, A. R., Miri, R., & Shamsipur, M. (2009) · Journal of Computational Chemistry · doi:10.1002/jcc.21198 · Cited by 2 · see citing works

An Introduction to the Basic Concepts in QSAR-Aided Drug Design

Hamzeh‐Mivehroud, M., Sokouti, B., & Dastmalchi, S. (2016) · IGI Global eBooks · doi:10.4018/978-1-5225-0549-5.ch002 · Cited by 2 · see citing works

QSAR and Docking Studies of DATA Analogues as HIV-1 Reverse Transcriptase Inhibitors

Tong, J., Lei, S., Pei, Z., Qin, S., & Wang, Y. (2018) · Letters in Drug Design & Discovery · doi:10.2174/1570180815666180413152636 · Cited by 1 · see citing works

In Silico Screening Studies on Methanesulfonamide Derivatives as Dual Hsp27 and Tubulin Inhibitors Using QSAR and Molecular Docking

Mostoufi, A., Eucefifar, H., Beygi, F., & Fereidoonnezhad, M. (2018) · DOAJ (DOAJ: Directory of Open Access Journals) · doi:10.22059/jsciences.2018.67437 · Cited by 1 · see citing works

Hyperspectral Imaging to Characterize Table Grapes

Gabrielli, M., Lançon-Verdier, V., Picouet, P., & Maury, C. (2021) · Chemosensors · doi:10.3390/chemosensors9040071 · Cited by 1 · see citing works

The Burning Bush: Linking LiDAR-derived Shrub Architecture to Flammability

Bester, M. S. (2022) · doi:10.33915/etd.11532 · Cited by 1 · see citing works

Maximizing the Power of a Local Model for ADMET‐Property Prediction

Ronseaux, S., Beck, J. M., & Springer, C. (2014) · Wiley eBooks · doi:10.1002/9781118783344.ch6

Similarity-based virtual screening : effect of the choice of similarity measure

Xiang, H. (2014) · White Rose eTheses Online (University of Leeds, The University of Sheffield, University of York)

Structure-biological activity relationship in prostaglandin analogs

Бетелина, И. Б., Tyurina, L. A., Кирлан, С. А., Зарудий, Ф. С., Мифтахов, М. С., Ivanova, N. A., Басченко, Н. Ж., Kantor, E. A., & Сементеева, Л. Ш. (2006) · Pharmaceutical Chemistry Journal · doi:10.1007/s11094-006-0145-0

Bibliography

(2009) · Methods and principles in medicinal chemistry · doi:10.1002/9783527628766.biblio

Faculty Opinions recommendation of A selective ligand for estrogen receptor proteins discriminates rapid and genomic signaling.

Babu, M. M., & Marti, M. (2020) · Faculty Opinions – Post-Publication Peer Review of the Biomedical Literature · doi:10.3410/f.736885064.793580599

Drug Discovery

Chandra, N. R. (2012) · Springer eBooks · doi:10.1007/978-1-4614-4966-9_9

QSAR meets ecology: Predictive framework for assessing pesticide toxicity against mayfly using consensus modelling

Mahapatra, D., Das, S., Samanta, P. N., & Ojha, P. K. (2026) · The Science of The Total Environment · doi:10.1016/j.scitotenv.2026.181706

Les triplets pharmacophoriques flous : développement et applications

Bonachéra, F. (2011) · doi:10.70675/f0cedbe1z6c18z48e4z901cza22a3ae4e98a

A Phenome-Wide Comparative Analysis of Individualized Network Heterogeneity Across Treatment-Response Subphenotypes in Coronary Heart Disease

Guan, S., Shi, Y., Wang, S., Leng, Y., Yu, Y., Liu, J. H., & Wang, Z. (2026) · Biology · doi:10.3390/biology15110843

Democratizing Drug Discovery: A Scalable Open-Source Pipeline for Massive Specific Protein Target QSAR Modeling Using ChEMBL

Zaliani, A., Pisati, A., Pozzi, A., Pedretti, A., & Vistoli, G. (2026) · Journal of Medicinal Chemistry · doi:10.1021/acs.jmedchem.6c00791

Incorporating PLS model information into particle swarm optimization for descriptor selection in QSAR/QSPR

Wang, Y., Huang, J., Zhou, N., Cao, D., Dong, J. N., & Li, H. (2015) · Journal of Chemometrics · doi:10.1002/cem.2746 · Cited by 20 · see citing works

A comparative chemometric study of QSAR descriptors.

Bonelli, D., Coata, G., Cruciani, G., Clementi, S., & Marsili, M. (1990) · PubMed · Cited by 2 · see citing works

MULTIVARIATE LINEAR QSPR/QSAR MODELS: RIGOROUS EVALUATION OF VARIABLE SELECTION FOR PLS

Вармуза, К., Peter Filzmoser, A., & Dehmer, M. (2013) · Computational and Structural Biotechnology Journal · doi:10.5936/csbj.201302007 · Cited by 35 · see citing works

Towards better understanding of feature-selection or reduction techniques for Quantitative Structure–Activity Relationship models

Goodarzi, M., Heyden, Y. V., & Funar‐Timofei, S. (2012) · TrAC Trends in Analytical Chemistry · doi:10.1016/j.trac.2012.09.008 · Cited by 62 · see citing works

MLR and PLS: A comparison of the techniques applied to the QSAR analysis of a series of structurally diverse biologically active compounds

McLay, I. M., & Mason, J. S. (1993) · Springer eBooks · doi:10.1007/978-94-011-1472-1_140 · Cited by 1 · see citing works