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3D-MoRSE descriptors have been proposed in "The Coding of the Three-Dimensional Structure of Molecules by Molecular..." via @pubs.acs.org
doi.org/10.1021/ci95...
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3D-MoRSE descriptors have been proposed in "The Coding of the Three-Dimensional Structure of Molecules by Molecular..." via @pubs.acs.org
doi.org/10.1021/ci95...
Check #alvaDesc at: alvascience.com/alvadesc/
October 17, 2025 at 4:19 PM
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RDF descriptors have been proposed in "Deriving the 3D structure of organic molecules from their infrared spectra" doi.org/10.1016/S092...
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RDF descriptors have been proposed in "Deriving the 3D structure of organic molecules from their infrared spectra" doi.org/10.1016/S092...
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October 16, 2025 at 7:58 AM
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Aromaticity index has been proposed in "A new aromaticity index and its application to five-membered ring heterocycles" Tetrahedron doi.org/10.1016/S004...
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Aromaticity index has been proposed in "A new aromaticity index and its application to five-membered ring heterocycles" Tetrahedron doi.org/10.1016/S004...
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October 13, 2025 at 2:40 PM
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Harmonic Oscillator Model of Aromaticity index has been proposed in "Separation of the energetic and geometric..." via
@pubs.acs.org
doi.org/10.1021/ci96...
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Harmonic Oscillator Model of Aromaticity index has been proposed in "Separation of the energetic and geometric..." via
@pubs.acs.org
doi.org/10.1021/ci96...
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October 9, 2025 at 2:17 PM
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Length-to-breadth ratio by WHIM has been described in Todeschini, R., & Consonni, V. (2000). Handbook of Molecular Descriptors. doi.org/10.1002/9783...
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Length-to-breadth ratio by WHIM has been described in Todeschini, R., & Consonni, V. (2000). Handbook of Molecular Descriptors. doi.org/10.1002/9783...
Check #alvaDesc at: alvascience.com/alvadesc/
October 8, 2025 at 8:11 AM
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Asphericity index has been described in Todeschini, R., & Consonni, V. (2000). Handbook of Molecular Descriptors. Weinheim, Germany doi.org/10.1002/9783...
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Asphericity index has been described in Todeschini, R., & Consonni, V. (2000). Handbook of Molecular Descriptors. Weinheim, Germany doi.org/10.1002/9783...
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October 7, 2025 at 7:20 AM
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Molecular eccentricity has been proposed in Arteca, G. A. (2007). Molecular Shape Descriptors. In Reviews in Computational Chemistry doi.org/10.1002/9780...
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Molecular eccentricity has been proposed in Arteca, G. A. (2007). Molecular Shape Descriptors. In Reviews in Computational Chemistry doi.org/10.1002/9780...
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October 2, 2025 at 12:40 PM
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3D Petitjean shape index has been proposed in "Applications of the Radius-Diameter Diagram to the Classification of..." via
@pubs.acs.org doi.org/10.1021/ci00...
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3D Petitjean shape index has been proposed in "Applications of the Radius-Diameter Diagram to the Classification of..." via
@pubs.acs.org doi.org/10.1021/ci00...
Check #alvaDesc at: alvascience.com/alvadesc/
September 30, 2025 at 7:34 AM
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Molecular spherosity has been proposed in "Reduced Dimensional Representations of Molecular Structure" via
@pubs.acs.org
doi.org/10.1021/ci97...
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Molecular spherosity has been proposed in "Reduced Dimensional Representations of Molecular Structure" via
@pubs.acs.org
doi.org/10.1021/ci97...
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September 26, 2025 at 2:49 PM
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Maximum intramolecular distance is the maximum Euclidean distance between any atom pair in the molecule
Check #alvaDesc at: alvascience.com/alvadesc/
Maximum intramolecular distance is the maximum Euclidean distance between any atom pair in the molecule
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September 25, 2025 at 9:55 AM
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Span R descriptor has been proposed in Arteca, G. A. (2007). Molecular Shape Descriptors. In Reviews in Computational Chemistry doi.org/10.1002/9780...
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Span R descriptor has been proposed in Arteca, G. A. (2007). Molecular Shape Descriptors. In Reviews in Computational Chemistry doi.org/10.1002/9780...
Check #alvaDesc at: alvascience.com/alvadesc/
September 23, 2025 at 6:58 AM
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Radius of gyration has been proposed in Arteca, G. A. (2007). Molecular Shape Descriptors. In Reviews in Computational Chemistry doi.org/10.1002/9780...
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Radius of gyration has been proposed in Arteca, G. A. (2007). Molecular Shape Descriptors. In Reviews in Computational Chemistry doi.org/10.1002/9780...
Check #alvaDesc at: alvascience.com/alvadesc/
September 22, 2025 at 12:41 PM
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ACS Bio & Med Chem Au: ML models (MLP, RF) predict MICs of rhenium tricarbonyl antibiotics vs MRSA/MSSA via
@pubs.acs.org
5,600 descriptors from #alvaDesc supported model building.
📄 doi.org/10.1021/acsb...
🔗 alvascience.com/alvadesc/
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@pubs.acs.org
5,600 descriptors from #alvaDesc supported model building.
📄 doi.org/10.1021/acsb...
🔗 alvascience.com/alvadesc/
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Machine Learning-Guided Design of Rhenium Tricarbonyl Complexes for Next-Generation Antibiotics
The escalating prevalence of antibiotic-resistant bacteria and the increasing complexity of managing severe infections emphasize the critical need for novel and effective antibiotics. Herein, we prese...
doi.org
September 18, 2025 at 3:17 PM
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Gravitational index G2 has been proposed in "Correlation of Boiling Points with Molecular Structure. 1. A Training Set of 298..." doi.org/10.1021/jp95...
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Gravitational index G2 has been proposed in "Correlation of Boiling Points with Molecular Structure. 1. A Training Set of 298..." doi.org/10.1021/jp95...
Check #alvaDesc at: alvascience.com/alvadesc/
September 18, 2025 at 9:07 AM
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Gravitational index G1 has been proposed in "Correlation of Boiling Points with Molecular Structure. 1. A Training Set of 298..." doi.org/10.1021/jp95...
Check #alvaDesc at: alvascience.com/alvadesc/
Gravitational index G1 has been proposed in "Correlation of Boiling Points with Molecular Structure. 1. A Training Set of 298..." doi.org/10.1021/jp95...
Check #alvaDesc at: alvascience.com/alvadesc/
September 17, 2025 at 3:18 PM
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P_VSA-like descriptors have been proposed in "A widely applicable set of descriptors" Journal of Molecular Graphics and Modelling doi.org/10.1016/S109...
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P_VSA-like descriptors have been proposed in "A widely applicable set of descriptors" Journal of Molecular Graphics and Modelling doi.org/10.1016/S109...
Check #alvaDesc at: alvascience.com/alvadesc/
September 16, 2025 at 1:05 PM
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🚀 Run alvaDesc directly from Python with the alvaDescCLIWrapper!
Easily calculate descriptors & fingerprints in your workflows.
ℹ️ Info: alvascience.com/python-alvad...
🎥 Tutorial: youtu.be/i5uUA4_WY4U
#machinelearning #moleculardescriptors #QSAR #Cheminformatics #alvaDesc #Python #chemsky
Easily calculate descriptors & fingerprints in your workflows.
ℹ️ Info: alvascience.com/python-alvad...
🎥 Tutorial: youtu.be/i5uUA4_WY4U
#machinelearning #moleculardescriptors #QSAR #Cheminformatics #alvaDesc #Python #chemsky
alvaDesc - Use Python Wrapper (alvaDescCLIWrapper)
YouTube video by Alvascience
youtu.be
September 15, 2025 at 2:56 PM
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Geary autocorrelation has been proposed in Geary, R. C. (1954). The contiguity ratio and statistical mapping. Incorporated Statistician, 5, 115–127, 129–146
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Geary autocorrelation has been proposed in Geary, R. C. (1954). The contiguity ratio and statistical mapping. Incorporated Statistician, 5, 115–127, 129–146
Check #alvaDesc at: alvascience.com/alvadesc/
September 15, 2025 at 1:21 PM
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Moran autocorrelation has been proposed in Moran, P. (1950). Notes on continuous stochastic phenomena. Biometrika, 37, 17–23
Check #alvaDesc at: alvascience.com/alvadesc/
Moran autocorrelation has been proposed in Moran, P. (1950). Notes on continuous stochastic phenomena. Biometrika, 37, 17–23
Check #alvaDesc at: alvascience.com/alvadesc/
September 12, 2025 at 7:23 AM
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Centred Broto-Moreau autocorrelation has been proposed in "Autocorrelation of molecular structures: Application to SAR studies" Nouveau Journal de Chimie
Check #alvaDesc at: alvascience.com/alvadesc/
Centred Broto-Moreau autocorrelation has been proposed in "Autocorrelation of molecular structures: Application to SAR studies" Nouveau Journal de Chimie
Check #alvaDesc at: alvascience.com/alvadesc/
September 10, 2025 at 11:32 AM
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Broto-Moreau autocorrelation has been proposed in "Autocorrelation of molecular structures: Application to SAR studies" Nouveau Journal de Chimie, 4, 757–764
Check #alvaDesc at: alvascience.com/alvadesc/
Broto-Moreau autocorrelation has been proposed in "Autocorrelation of molecular structures: Application to SAR studies" Nouveau Journal de Chimie, 4, 757–764
Check #alvaDesc at: alvascience.com/alvadesc/
September 9, 2025 at 12:51 PM
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New J. Chemometrics study: alpha-D-mannopyranoside vs FimH (E. coli UTI target).
📊 >5,600 descriptors via #alvaDesc → PCA showed HRG & WiG differentiate its superior activity.
📄 doi.org/10.1002/cem....
🔗 alvascience.com/alvadesc/
#QSAR #Chemoinformatics #moleculardescriptors
📊 >5,600 descriptors via #alvaDesc → PCA showed HRG & WiG differentiate its superior activity.
📄 doi.org/10.1002/cem....
🔗 alvascience.com/alvadesc/
#QSAR #Chemoinformatics #moleculardescriptors
September 8, 2025 at 10:20 AM
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Estrada-like index has been proposed in "Multivariate Analysis of Molecular Descriptors. In Statistical Modelling of Molecular..." doi.org/10.1002/9783...
Check #alvaDesc at: alvascience.com/alvadesc/
Estrada-like index has been proposed in "Multivariate Analysis of Molecular Descriptors. In Statistical Modelling of Molecular..." doi.org/10.1002/9783...
Check #alvaDesc at: alvascience.com/alvadesc/
September 4, 2025 at 12:57 PM
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Hosoya-like index has been proposed in "Multivariate Analysis of Molecular Descriptors. In Statistical Modelling of Molecular..." doi.org/10.1002/9783...
Check #alvaDesc at: alvascience.com/alvadesc/
Hosoya-like index has been proposed in "Multivariate Analysis of Molecular Descriptors. In Statistical Modelling of Molecular..." doi.org/10.1002/9783...
Check #alvaDesc at: alvascience.com/alvadesc/
September 3, 2025 at 11:37 AM
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🧬 New Eur. J. Med. Chem. study: 17 indole-based marinoquinolines vs T. gondii.
QSAR models built with #AlvaDesc aided lead prioritization.
📄 Read the paper: doi.org/10.1016/j.ej...
More info on alvaDesc at alvascience.com/alvadesc/
#MedicinalChemistry #Antiparasitic #QSAR #moleculardescriptors
QSAR models built with #AlvaDesc aided lead prioritization.
📄 Read the paper: doi.org/10.1016/j.ej...
More info on alvaDesc at alvascience.com/alvadesc/
#MedicinalChemistry #Antiparasitic #QSAR #moleculardescriptors
September 2, 2025 at 4:10 PM
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