ArticleCurrent topics in medicinal chemistry2012
A survey of quantitative descriptions of molecular structure.
Article in Current topics in medicinal chemistry, 2012. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 22 papers.
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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Who cites it
22 citing papers in PubMed.
- BONAFIDE: a Python framework for the calculation of local features for atoms and bonds in molecules.Journal of cheminformatics · 2026Article
- Machine-Learning-Driven Optimization of Functional Excipients and Their Biointeractions in Drug Formulations.ACS pharmacology & translational science · 2026Review
- Solvent-mediated extraction of disperse dyes from polyester: correlating Cyrene extraction yields with molecular topological and chemical descriptors.RSC advances · 2026Article
- Ionization efficiency prediction of electrospray ionization mass spectrometry analytes based on molecular fingerprints and cumulative neutral losses.Journal of cheminformatics · 2025Article
- Cheminformatics Approaches to the Analysis of Additives for Sustainable Polymeric Materials.Polymers · 2025Article
- An Imbalance Regression Approach to Toxicity Prediction of Chemicals for Potential Use in Environmentally Acceptable Lubricants.ACS applied materials & interfaces · 2025Article
- Exploring the properties of antituberculosis drugs through QSPR graph models and domination-based topological descriptors.Scientific reports · 2024Article
- Prediction of Dielectric Constant in Series of Polymers by Quantitative Structure-Property Relationship (QSPR).Polymers · 2024Article
- Predicting ADMET Properties from Molecule SMILE: A Bottom-Up Approach Using Attention-Based Graph Neural Networks.Pharmaceutics · 2024Article
- Evaluation of novel compounds as anti-bacterial or anti-virulence agents.Frontiers in cellular and infection microbiology · 2024Review
- Harnessing Shannon entropy-based descriptors in machine learning models to enhance the prediction accuracy of molecular properties.Journal of cheminformatics · 2023Article
- Revisiting the Use of Quantum Chemical Calculations in LogPMolecules (Basel, Switzerland) · 2023Review
- Development of artificial neural network models to predict the PAMPA effective permeability of new, orally administered drugs active against the coronavirus SARS-CoV-2.Network modeling and analysis in health informatics and bioinformatics · 2023Article
- QSRR modeling of the chromatographic retention behavior of some quinolone and sulfonamide antibacterial agents using firefly algorithm coupled to support vector machine.BMC chemistry · 2022Article
- In-silico and in-vitro studies on the efficacy of mangiferin against colorectal cancer.BMC chemistry · 2022Article
- Deep clustering of small molecules at large-scale via variational autoencoder embedding and K-means.BMC bioinformatics · 2022Article
- Random forest classification for predicting lifespan-extending chemical compounds.Scientific reports · 2021Article
- Potential natural inhibitors of xanthine oxidase and HMG-CoA reductase in cholesterol regulation: in silico analysis.BMC complementary medicine and therapies · 2021Article
- Investigation of 3D pharmacophore of N-benzyl benzamide molecules of melanogenesis inhibitors using a new descriptor Klopman index: uncertainties in model.Journal of molecular modeling · 2019Article
- Demonstration of a consensus approach for the calculation of physicochemical properties required for environmental fate assessments.Chemosphere · 2018Article
Corrections and comments
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Authors and funding
2 authors.
Funding
Abstract
Numerical characterization of molecular structure is a first step in many computational analysis of chemical structure data. These numerical representations, termed descriptors, come in many forms, ranging from simple atom counts and invariants of the molecular graph to distribution of properties, such as charge, across a molecular surface. In this article we first present a broad categorization of descriptors and then describe applications and toolkits that can be employed to evaluate them. We highlight a number of issues surrounding molecular descriptor calculations such as versioning and reproducibility and describe how some toolkits have attempted to address these problems.
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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.