#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips #chemsky
Second Zagreb Index has been proposed in "Graph theory and molecular orbitals. XII. Acyclic polyenes"
doi.org/10.1063/1.43...
Check #alvaDesc at: alvascience.com/alvadesc/
Second Zagreb Index has been proposed in "Graph theory and molecular orbitals. XII. Acyclic polyenes"
doi.org/10.1063/1.43...
Check #alvaDesc at: alvascience.com/alvadesc/
February 3, 2025 at 5:52 PM
#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips #chemsky
Second Zagreb Index has been proposed in "Graph theory and molecular orbitals. XII. Acyclic polyenes"
doi.org/10.1063/1.43...
Check #alvaDesc at: alvascience.com/alvadesc/
Second Zagreb Index has been proposed in "Graph theory and molecular orbitals. XII. Acyclic polyenes"
doi.org/10.1063/1.43...
Check #alvaDesc at: alvascience.com/alvadesc/
🔬 New paper in Molecular Diversity by Biswas et al. presents a multilayered approach for identifying novel leishmanicidal agents using 2-aminobenzimidazole scaffolds.
🧪 alvaDesc (www.alvascience.com/alvadesc/) was used to calculate #moleculardescriptors for #QSAR modeling
📖 doi.org/10.1007/s110...
🧪 alvaDesc (www.alvascience.com/alvadesc/) was used to calculate #moleculardescriptors for #QSAR modeling
📖 doi.org/10.1007/s110...
Chemometric modeling, inverse docking, and molecular simulations-driven design for multilayered prioritization of novel leishmanicidal agents based on a 2-aminobenzimidazole scaffold - Molecular Diver...
Leishmaniasis, a major neglected tropical disease (NTD), affects millions of people globally. Current treatments are plagued by infection relapse, high toxicity, and lengthy regimens. A contemporary s...
doi.org
July 4, 2025 at 8:34 AM
🔬 New paper in Molecular Diversity by Biswas et al. presents a multilayered approach for identifying novel leishmanicidal agents using 2-aminobenzimidazole scaffolds.
🧪 alvaDesc (www.alvascience.com/alvadesc/) was used to calculate #moleculardescriptors for #QSAR modeling
📖 doi.org/10.1007/s110...
🧪 alvaDesc (www.alvascience.com/alvadesc/) was used to calculate #moleculardescriptors for #QSAR modeling
📖 doi.org/10.1007/s110...
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
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
AlvaDesc has been used in "In silico screening of LRRK2 WDR domain inhibitors using deep docking and free energy simulations" doi.org/10.1039/D3SC...
Check #alvaDesc at: alvascience.com/alvadesc/
#qsar #machinelearning #moleculardescriptors #compchem
Check #alvaDesc at: alvascience.com/alvadesc/
#qsar #machinelearning #moleculardescriptors #compchem
In silico screening of LRRK2 WDR domain inhibitors using deep docking and free energy simulations
The Critical Assessment of Computational Hit-Finding Experiments (CACHE) Challenge series is focused on identifying small molecule inhibitors of protein targets using computational methods. Each chall...
doi.org
December 16, 2024 at 2:34 PM
AlvaDesc has been used in "In silico screening of LRRK2 WDR domain inhibitors using deep docking and free energy simulations" doi.org/10.1039/D3SC...
Check #alvaDesc at: alvascience.com/alvadesc/
#qsar #machinelearning #moleculardescriptors #compchem
Check #alvaDesc at: alvascience.com/alvadesc/
#qsar #machinelearning #moleculardescriptors #compchem
#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips
Total information index on atomic composition has been proposed in "Essays on the Use of Information Theory in Biology". Ed. University of Illinois, Urbana
Check #alvaDesc at: alvascience.com/alvadesc/
Total information index on atomic composition has been proposed in "Essays on the Use of Information Theory in Biology". Ed. University of Illinois, Urbana
Check #alvaDesc at: alvascience.com/alvadesc/
July 7, 2025 at 8:28 AM
#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips
Total information index on atomic composition has been proposed in "Essays on the Use of Information Theory in Biology". Ed. University of Illinois, Urbana
Check #alvaDesc at: alvascience.com/alvadesc/
Total information index on atomic composition has been proposed in "Essays on the Use of Information Theory in Biology". Ed. University of Illinois, Urbana
Check #alvaDesc at: alvascience.com/alvadesc/
#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips
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/
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
#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips
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/
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/
#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips #chemsky
Path/walk Randic shape indices have been described in Randić, M. (2001). Novel Shape Descriptors for Molecular Graphs. via @pubs.acs.org doi.org/10.1021/ci00...
Check #alvaDesc at: alvascience.com/alvadesc/
Path/walk Randic shape indices have been described in Randić, M. (2001). Novel Shape Descriptors for Molecular Graphs. via @pubs.acs.org doi.org/10.1021/ci00...
Check #alvaDesc at: alvascience.com/alvadesc/
May 5, 2025 at 8:38 AM
#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips #chemsky
Path/walk Randic shape indices have been described in Randić, M. (2001). Novel Shape Descriptors for Molecular Graphs. via @pubs.acs.org doi.org/10.1021/ci00...
Check #alvaDesc at: alvascience.com/alvadesc/
Path/walk Randic shape indices have been described in Randić, M. (2001). Novel Shape Descriptors for Molecular Graphs. via @pubs.acs.org doi.org/10.1021/ci00...
Check #alvaDesc at: alvascience.com/alvadesc/
#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips
Number of ring systems has been used in "Property Distributions: Differences Between Drugs, Natural Products, and Molecules..." doi.org/10.1002/chin...
Check #alvaDesc at: alvascience.com/alvadesc/
Number of ring systems has been used in "Property Distributions: Differences Between Drugs, Natural Products, and Molecules..." doi.org/10.1002/chin...
Check #alvaDesc at: alvascience.com/alvadesc/
December 16, 2024 at 11:50 AM
#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips
Number of ring systems has been used in "Property Distributions: Differences Between Drugs, Natural Products, and Molecules..." doi.org/10.1002/chin...
Check #alvaDesc at: alvascience.com/alvadesc/
Number of ring systems has been used in "Property Distributions: Differences Between Drugs, Natural Products, and Molecules..." doi.org/10.1002/chin...
Check #alvaDesc at: alvascience.com/alvadesc/
Explore Alvascience’s approach to cheminformatics in our presentation video!
From molecular descriptors to QSAR modeling and de novo molecular design, see how we support cutting-edge research.
www.youtube.com/watch?v=1MKD...
#cheminformatics #qsar #moleculardescriptors #machinelearning
From molecular descriptors to QSAR modeling and de novo molecular design, see how we support cutting-edge research.
www.youtube.com/watch?v=1MKD...
#cheminformatics #qsar #moleculardescriptors #machinelearning
Alvascience company presentation
YouTube video by Alvascience
www.youtube.com
November 18, 2024 at 12:22 PM
Explore Alvascience’s approach to cheminformatics in our presentation video!
From molecular descriptors to QSAR modeling and de novo molecular design, see how we support cutting-edge research.
www.youtube.com/watch?v=1MKD...
#cheminformatics #qsar #moleculardescriptors #machinelearning
From molecular descriptors to QSAR modeling and de novo molecular design, see how we support cutting-edge research.
www.youtube.com/watch?v=1MKD...
#cheminformatics #qsar #moleculardescriptors #machinelearning
#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips
Unipolarity index has been proposed in Skorobogatov, V. A., & Dobrynin, A. . (1988). Metric analysis of graphs. MATCH match.pmf.kg.ac.rs/electronic_v...
Check #alvaDesc at: alvascience.com/alvadesc/
Unipolarity index has been proposed in Skorobogatov, V. A., & Dobrynin, A. . (1988). Metric analysis of graphs. MATCH match.pmf.kg.ac.rs/electronic_v...
Check #alvaDesc at: alvascience.com/alvadesc/
March 26, 2025 at 2:05 PM
#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips
Unipolarity index has been proposed in Skorobogatov, V. A., & Dobrynin, A. . (1988). Metric analysis of graphs. MATCH match.pmf.kg.ac.rs/electronic_v...
Check #alvaDesc at: alvascience.com/alvadesc/
Unipolarity index has been proposed in Skorobogatov, V. A., & Dobrynin, A. . (1988). Metric analysis of graphs. MATCH match.pmf.kg.ac.rs/electronic_v...
Check #alvaDesc at: alvascience.com/alvadesc/
🧬 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
🧬 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
#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips
MWcorr is a modified version of molecular weight designed to better correlate with the McGowan volume when working with halogenated compounds
Check #alvaDesc at: alvascience.com/alvadesc/
MWcorr is a modified version of molecular weight designed to better correlate with the McGowan volume when working with halogenated compounds
Check #alvaDesc at: alvascience.com/alvadesc/
November 26, 2024 at 1:38 PM
#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips
MWcorr is a modified version of molecular weight designed to better correlate with the McGowan volume when working with halogenated compounds
Check #alvaDesc at: alvascience.com/alvadesc/
MWcorr is a modified version of molecular weight designed to better correlate with the McGowan volume when working with halogenated compounds
Check #alvaDesc at: alvascience.com/alvadesc/
AlvaDesc has been used in "Predicting biomolecule adsorption on nanomaterials: a hybrid framework of molecular simulations..." via @nanoscale-journals.rsc.org
doi.org/10.1039/D4NR...
Check alvaDesc at: www.alvascience.com/alvadesc/
#moleculardescriptors #cheminformatics #nanomaterials #chemsky
doi.org/10.1039/D4NR...
Check alvaDesc at: www.alvascience.com/alvadesc/
#moleculardescriptors #cheminformatics #nanomaterials #chemsky
Predicting biomolecule adsorption on nanomaterials: a hybrid framework of molecular simulations and machine learning
The adsorption of biomolecules on the surface of nanomaterials (NMs) is a critical determinant of their behavior, toxicity, and efficacy in biological systems. Experimental testing of these phenomena ...
doi.org
April 29, 2025 at 8:10 AM
AlvaDesc has been used in "Predicting biomolecule adsorption on nanomaterials: a hybrid framework of molecular simulations..." via @nanoscale-journals.rsc.org
doi.org/10.1039/D4NR...
Check alvaDesc at: www.alvascience.com/alvadesc/
#moleculardescriptors #cheminformatics #nanomaterials #chemsky
doi.org/10.1039/D4NR...
Check alvaDesc at: www.alvascience.com/alvadesc/
#moleculardescriptors #cheminformatics #nanomaterials #chemsky
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/
#moleculardescriptors #Cheminformatics #compchem #chemsky
@pubs.acs.org
5,600 descriptors from #alvaDesc supported model building.
📄 doi.org/10.1021/acsb...
🔗 alvascience.com/alvadesc/
#moleculardescriptors #Cheminformatics #compchem #chemsky
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
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/
#moleculardescriptors #Cheminformatics #compchem #chemsky
@pubs.acs.org
5,600 descriptors from #alvaDesc supported model building.
📄 doi.org/10.1021/acsb...
🔗 alvascience.com/alvadesc/
#moleculardescriptors #Cheminformatics #compchem #chemsky
Alvascience tools have been used in "Development of Quantitative Structure–Anti-Inflammatory Relationships of Alkaloids" doi.org/10.3390/ecso...
Check Alvascience tools at: www.alvascience.com/alvadesc/
#moleculardescriptors #qsar #machinelearning #cheminformatics #alkaloids
Check Alvascience tools at: www.alvascience.com/alvadesc/
#moleculardescriptors #qsar #machinelearning #cheminformatics #alkaloids
Development of Quantitative Structure–Anti-Inflammatory Relationships of Alkaloids
Alkaloids are naturally occurring metabolites with a wide variety of pharmacological activities and applications in science, particularly in medicinal chemistry as anti-inflammatory drugs. Because the...
doi.org
February 5, 2025 at 1:03 PM
Alvascience tools have been used in "Development of Quantitative Structure–Anti-Inflammatory Relationships of Alkaloids" doi.org/10.3390/ecso...
Check Alvascience tools at: www.alvascience.com/alvadesc/
#moleculardescriptors #qsar #machinelearning #cheminformatics #alkaloids
Check Alvascience tools at: www.alvascience.com/alvadesc/
#moleculardescriptors #qsar #machinelearning #cheminformatics #alkaloids
#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips
Mean information index on atomic composition has been proposed in "Essays on the Use of Information Theory in Biology". Ed. University of Illinois, Urbana
Check #alvaDesc at: alvascience.com/alvadesc/
Mean information index on atomic composition has been proposed in "Essays on the Use of Information Theory in Biology". Ed. University of Illinois, Urbana
Check #alvaDesc at: alvascience.com/alvadesc/
July 9, 2025 at 12:55 PM
#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips
Mean information index on atomic composition has been proposed in "Essays on the Use of Information Theory in Biology". Ed. University of Illinois, Urbana
Check #alvaDesc at: alvascience.com/alvadesc/
Mean information index on atomic composition has been proposed in "Essays on the Use of Information Theory in Biology". Ed. University of Illinois, Urbana
Check #alvaDesc at: alvascience.com/alvadesc/
📄 Paper: "LSS and QSRR combined modelling for mechanistic elucidation of phenolic compound retention under diverse reversed-phase conditions" doi.org/10.1016/j.ac...
🔗 More info on #alvaDesc alvascience.com/alvadesc/
#QSRR #HPLC #AnalyticalChemistry #Cheminformatics #moleculardescriptors #chemsky
🔗 More info on #alvaDesc alvascience.com/alvadesc/
#QSRR #HPLC #AnalyticalChemistry #Cheminformatics #moleculardescriptors #chemsky
alvaDesc - Alvascience
alvaDesc AlvaDesc is the next-generation tool designed for the seamless calculation of a wide range of molecular descriptors, molecular fingerprints, and
alvascience.com
October 30, 2025 at 1:52 PM
📄 Paper: "LSS and QSRR combined modelling for mechanistic elucidation of phenolic compound retention under diverse reversed-phase conditions" doi.org/10.1016/j.ac...
🔗 More info on #alvaDesc alvascience.com/alvadesc/
#QSRR #HPLC #AnalyticalChemistry #Cheminformatics #moleculardescriptors #chemsky
🔗 More info on #alvaDesc alvascience.com/alvadesc/
#QSRR #HPLC #AnalyticalChemistry #Cheminformatics #moleculardescriptors #chemsky
🚀 Enhance Your QSAR Modeling with alvaDesc!
Calculate 5,799 molecular descriptors, detect structural patterns, generate 3D coordinates, and integrate seamlessly with #KNIME & #Python
🔗 Learn more: alvascience.com/alvadesc/
#alvaDesc #QSAR #Cheminformatics #MolecularDescriptors #chemsky
Calculate 5,799 molecular descriptors, detect structural patterns, generate 3D coordinates, and integrate seamlessly with #KNIME & #Python
🔗 Learn more: alvascience.com/alvadesc/
#alvaDesc #QSAR #Cheminformatics #MolecularDescriptors #chemsky
alvaDesc - Alvascience
alvaDesc AlvaDesc is the next-generation tool designed for the seamless calculation of a wide range of molecular descriptors, molecular fingerprints, and
alvascience.com
February 18, 2025 at 1:42 PM
🚀 Enhance Your QSAR Modeling with alvaDesc!
Calculate 5,799 molecular descriptors, detect structural patterns, generate 3D coordinates, and integrate seamlessly with #KNIME & #Python
🔗 Learn more: alvascience.com/alvadesc/
#alvaDesc #QSAR #Cheminformatics #MolecularDescriptors #chemsky
Calculate 5,799 molecular descriptors, detect structural patterns, generate 3D coordinates, and integrate seamlessly with #KNIME & #Python
🔗 Learn more: alvascience.com/alvadesc/
#alvaDesc #QSAR #Cheminformatics #MolecularDescriptors #chemsky
AlvaDesc has been used in "POPs identification using simple low-code machine learning" via Science of The Total Environment doi.org/10.1016/j.sc...
You can find more information on alvaDesc at: alvascience.com/alvadesc/
#moleculardescriptors #qsar #machinelearning #cheminformatics
You can find more information on alvaDesc at: alvascience.com/alvadesc/
#moleculardescriptors #qsar #machinelearning #cheminformatics
January 9, 2025 at 2:01 PM
AlvaDesc has been used in "POPs identification using simple low-code machine learning" via Science of The Total Environment doi.org/10.1016/j.sc...
You can find more information on alvaDesc at: alvascience.com/alvadesc/
#moleculardescriptors #qsar #machinelearning #cheminformatics
You can find more information on alvaDesc at: alvascience.com/alvadesc/
#moleculardescriptors #qsar #machinelearning #cheminformatics
#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips #chemsky
Harary-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/
Harary-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/
August 29, 2025 at 8:35 AM
#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips #chemsky
Harary-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/
Harary-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/
#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips #chemsky
“A” Total size WHIM index has been described in "New molecular descriptors..." doi.org/10.1002/cem.... and "The Whim Theory..." doi.org/10.1080/1062...
Check #alvaDesc at: alvascience.com/alvadesc/
“A” Total size WHIM index has been described in "New molecular descriptors..." doi.org/10.1002/cem.... and "The Whim Theory..." doi.org/10.1080/1062...
Check #alvaDesc at: alvascience.com/alvadesc/
November 5, 2025 at 9:02 AM
#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips #chemsky
“A” Total size WHIM index has been described in "New molecular descriptors..." doi.org/10.1002/cem.... and "The Whim Theory..." doi.org/10.1080/1062...
Check #alvaDesc at: alvascience.com/alvadesc/
“A” Total size WHIM index has been described in "New molecular descriptors..." doi.org/10.1002/cem.... and "The Whim Theory..." doi.org/10.1080/1062...
Check #alvaDesc at: alvascience.com/alvadesc/
#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips
K global shape WHIM index has been described in "New molecular descriptors..." doi.org/10.1002/cem.... and "The Whim Theory..." doi.org/10.1080/1062...
Check #alvaDesc at: alvascience.com/alvadesc/
K global shape WHIM index has been described in "New molecular descriptors..." doi.org/10.1002/cem.... and "The Whim Theory..." doi.org/10.1080/1062...
Check #alvaDesc at: alvascience.com/alvadesc/
November 10, 2025 at 10:19 AM
#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips
K global shape WHIM index has been described in "New molecular descriptors..." doi.org/10.1002/cem.... and "The Whim Theory..." doi.org/10.1080/1062...
Check #alvaDesc at: alvascience.com/alvadesc/
K global shape WHIM index has been described in "New molecular descriptors..." doi.org/10.1002/cem.... and "The Whim Theory..." doi.org/10.1080/1062...
Check #alvaDesc at: alvascience.com/alvadesc/
#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips
Aromatic ratio is calculated as the ratio between the number of aromatic bonds and the number of non-hydrogen bonds
Check #alvaDesc at: alvascience.com/alvadesc/
Aromatic ratio is calculated as the ratio between the number of aromatic bonds and the number of non-hydrogen bonds
Check #alvaDesc at: alvascience.com/alvadesc/
January 8, 2025 at 10:08 AM
#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips
Aromatic ratio is calculated as the ratio between the number of aromatic bonds and the number of non-hydrogen bonds
Check #alvaDesc at: alvascience.com/alvadesc/
Aromatic ratio is calculated as the ratio between the number of aromatic bonds and the number of non-hydrogen bonds
Check #alvaDesc at: alvascience.com/alvadesc/
AlvaDesc has been used in "The application of chemical similarity measures in an unconventional modeling framework c-RASAR along with dimensionality reduction..."
doi.org/10.1038/s415...
Check alvaDesc at: alvascience.com/alvadesc/
#moleculardescriptors #qsar #machinelearning #cheminformatics
doi.org/10.1038/s415...
Check alvaDesc at: alvascience.com/alvadesc/
#moleculardescriptors #qsar #machinelearning #cheminformatics
The application of chemical similarity measures in an unconventional modeling framework c-RASAR along with dimensionality reduction techniques to a representative hepatotoxicity dataset - Scientific R...
Scientific Reports - The application of chemical similarity measures in an unconventional modeling framework c-RASAR along with dimensionality reduction techniques to a representative...
doi.org
January 29, 2025 at 12:53 PM
AlvaDesc has been used in "The application of chemical similarity measures in an unconventional modeling framework c-RASAR along with dimensionality reduction..."
doi.org/10.1038/s415...
Check alvaDesc at: alvascience.com/alvadesc/
#moleculardescriptors #qsar #machinelearning #cheminformatics
doi.org/10.1038/s415...
Check alvaDesc at: alvascience.com/alvadesc/
#moleculardescriptors #qsar #machinelearning #cheminformatics
AlvaDesc has been used in "Unveiling first report on in silico modeling of aquatic toxicity of organic chemicals to Labeo rohita..." Chemosphere doi.org/10.1016/j.ch...
Check on alvaDesc at: alvascience.com/alvadesc/
#cheminformatics #machinelearning #moleculardescriptors
Check on alvaDesc at: alvascience.com/alvadesc/
#cheminformatics #machinelearning #moleculardescriptors
December 6, 2024 at 10:12 AM
AlvaDesc has been used in "Unveiling first report on in silico modeling of aquatic toxicity of organic chemicals to Labeo rohita..." Chemosphere doi.org/10.1016/j.ch...
Check on alvaDesc at: alvascience.com/alvadesc/
#cheminformatics #machinelearning #moleculardescriptors
Check on alvaDesc at: alvascience.com/alvadesc/
#cheminformatics #machinelearning #moleculardescriptors