Molecular Structure Description: The Electrotopological State
Explore this paper's citation graph
- Type
- book
- Published
- 1999-05-19
- Cited by
- 393
- References
- 0
- OpenAlex
- https://openalex.org/W421463624
- Semantic Scholar
- https://api.semanticscholar.org/CorpusID:92930114
Keywords
Chemistry, Valence (chemistry), Computational chemistry, Mathematics, Physics
References
No references recorded for this paper.
Cited by
- Issues in representation of molecular structure the development of molecular connectivity.
- Evaluation of empirical versus non-empirical descriptors
- The T1R2/T1R3 sweet receptor and TRPM5 ion channel taste targets with therapeutic potential.
- QSAR modeling with the electrotopological state indices: Corticosteroids
- Associative Neural Network
- Computational Modeling of Substitution Effect on HIV-1 Non-Nucleoside Reverse Transcriptase Inhibitors with Kier- Hall Electrotopological State (E-state) Indices
- Optimizing artificial neural network models for metabolomics and systems biology: an example using HPLC retention index data
- Recent progresses in the exploration of machine learning methods as in-silico ADME prediction tools.
- Towards ligand design: Quantum Chemical Topology descriptors of heterocyclic compounds and pKa prediction from ab initio bond lengths
- Novel global and local 3D atom-based linear descriptors of the Minkowski distance matrix: theory, diversity–variability analysis and QSPR applications
- Predicting and Virtually Screening the Selective Inhibitors of MMP-13 over MMP-1 by Molecular Descriptors and Machine Learning Methods
- Philosophy of Mathematical Chemistry: A Personal Perspective
- Computational analysis of structure-activity relationships.
- Free Energies of Electron Transfer, Electron Transfer Kinetic Theoretical and Quantitative Structural Relationships and Electrochemical Properties Studies of Gadolinium Nitride Cluster Fullerenes Gd3N@Cn in [X-UT-Y][Gd3N@Cn](n = 80, 82, 84, 86 and 88) Supramolecular Complexes
- QSAR modeling of β-lactam binding to human serum proteins
- Prediction of transport, pharmacokinetics, and effect of drugs
- Prediction of blood–brain barrier permeation using quantum chemically derived information
- Theoretical and Quantitative Structural Relationships Studies of Free Energies of Electron Transfer, Electron Transfer Kinetic, and Electrochemical Properties of Metal Nitride Cluster Fullerenes Y3N@C80 Methano Mono Adduct Derivatives in [X-UT-V][Y3N@C80-[6,6]-Methanofullerene-R] (R = DEM, ex-TTF, a
- In silico evaluation of 6-(2,6-dichlorophenyl)-pyrido[2,3-d]pyrimidin-7(8H)-one compounds: an insight into design of less toxic anticancer drugs
- Machine learning approaches for predicting compounds that interact with therapeutic and ADMET related proteins.
Related papers
- Topological Indices and Related Descriptors in QSAR and QSPR
- Structural determination of paraffin boiling points.
- Characterization of molecular branching
- The electrotopological state: structure information at the atomic level for molecular graphs
- Electrotopological State Indices for Atom Types: A Novel Combination of Electronic, Topological, and Valence State Information
- Molecular Connectivity in Structure-Activity Analysis
- Handbook of Molecular Descriptors
- Molecular connectivity in chemistry and drug research
- Molecular structure description
- Highly discriminating distance-based topological index