🚀 New J. Med. Chem. study: Linker methylation boosts oral bioavailability of VHL-PROTACs.
📊 #alvaDesc linked chemical space to PK for smarter design in #bRo5.
📄 Read the paper: doi.org/10.1021/acs....
🔗 Check alvaDesc at: alvascience.com/alvadesc/
#DrugDiscovery #PROTAC #ADME #chemsky
📊 #alvaDesc linked chemical space to PK for smarter design in #bRo5.
📄 Read the paper: doi.org/10.1021/acs....
🔗 Check alvaDesc at: alvascience.com/alvadesc/
#DrugDiscovery #PROTAC #ADME #chemsky
October 8, 2025 at 10:23 AM
🚀 New J. Med. Chem. study: Linker methylation boosts oral bioavailability of VHL-PROTACs.
📊 #alvaDesc linked chemical space to PK for smarter design in #bRo5.
📄 Read the paper: doi.org/10.1021/acs....
🔗 Check alvaDesc at: alvascience.com/alvadesc/
#DrugDiscovery #PROTAC #ADME #chemsky
📊 #alvaDesc linked chemical space to PK for smarter design in #bRo5.
📄 Read the paper: doi.org/10.1021/acs....
🔗 Check alvaDesc at: alvascience.com/alvadesc/
#DrugDiscovery #PROTAC #ADME #chemsky
AlvaDesc has been used in "Suspect, Nontarget Screening, and Toxicity Prediction of Per- and Polyfluoroalkyl Substances in the Landfill Leachate" doi.org/10.1021/acs....
Check alvaDesc at: alvascience.com/alvadesc/
#qsar #machinelearning #cheminformatics #pfas
Check alvaDesc at: alvascience.com/alvadesc/
#qsar #machinelearning #cheminformatics #pfas
Suspect, Nontarget Screening, and Toxicity Prediction of Per- and Polyfluoroalkyl Substances in the Landfill Leachate
Landfills are the final stage of urban wastes containing perfluoroalkyl and polyfluoroalkyl substances (PFASs). PFASs in the landfill leachate may contaminate the surrounding groundwater. As major env...
doi.org
February 10, 2025 at 3:54 PM
AlvaDesc has been used in "Suspect, Nontarget Screening, and Toxicity Prediction of Per- and Polyfluoroalkyl Substances in the Landfill Leachate" doi.org/10.1021/acs....
Check alvaDesc at: alvascience.com/alvadesc/
#qsar #machinelearning #cheminformatics #pfas
Check alvaDesc at: alvascience.com/alvadesc/
#qsar #machinelearning #cheminformatics #pfas
#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
Powered by alvaDesc molecular descriptors, it currently supports prediction of:
🔹 Biomagnification Factor
🔹 Bioconcentration Factor
🔹 Ready Biodegradability
🔹 Daphnia magna LC₅₀
🔹 Fathead minnow LC₅₀
More endpoints will be added soon.
🔹 Biomagnification Factor
🔹 Bioconcentration Factor
🔹 Ready Biodegradability
🔹 Daphnia magna LC₅₀
🔹 Fathead minnow LC₅₀
More endpoints will be added soon.
July 2, 2025 at 3:08 PM
Powered by alvaDesc molecular descriptors, it currently supports prediction of:
🔹 Biomagnification Factor
🔹 Bioconcentration Factor
🔹 Ready Biodegradability
🔹 Daphnia magna LC₅₀
🔹 Fathead minnow LC₅₀
More endpoints will be added soon.
🔹 Biomagnification Factor
🔹 Bioconcentration Factor
🔹 Ready Biodegradability
🔹 Daphnia magna LC₅₀
🔹 Fathead minnow LC₅₀
More endpoints will be added soon.
#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/
AlvaDesc has been used in "Identification of new PFAS for severe interference with thyroid hormone transport: A combined in vitro/silico approach" via @elsevierconnect.bsky.social
doi.org/10.1016/j.jh...
Check alvaDesc at: alvascience.com/alvadesc/
#machinelearning #cheminformatics #pfas
doi.org/10.1016/j.jh...
Check alvaDesc at: alvascience.com/alvadesc/
#machinelearning #cheminformatics #pfas
May 7, 2025 at 7:39 AM
AlvaDesc has been used in "Identification of new PFAS for severe interference with thyroid hormone transport: A combined in vitro/silico approach" via @elsevierconnect.bsky.social
doi.org/10.1016/j.jh...
Check alvaDesc at: alvascience.com/alvadesc/
#machinelearning #cheminformatics #pfas
doi.org/10.1016/j.jh...
Check alvaDesc at: alvascience.com/alvadesc/
#machinelearning #cheminformatics #pfas
AlvaDesc has been used in "Integrating surface chemistry properties and machine learning to map the toxicity landscape of superparamagnetic iron oxide nanoparticles"
doi.org/10.1016/j.ch...
Check alvaDesc at: alvascience.com/alvadesc/
#nanoparticles #toxicity #cheminformatics #chemsky
doi.org/10.1016/j.ch...
Check alvaDesc at: alvascience.com/alvadesc/
#nanoparticles #toxicity #cheminformatics #chemsky
May 8, 2025 at 1:29 PM
AlvaDesc has been used in "Integrating surface chemistry properties and machine learning to map the toxicity landscape of superparamagnetic iron oxide nanoparticles"
doi.org/10.1016/j.ch...
Check alvaDesc at: alvascience.com/alvadesc/
#nanoparticles #toxicity #cheminformatics #chemsky
doi.org/10.1016/j.ch...
Check alvaDesc at: alvascience.com/alvadesc/
#nanoparticles #toxicity #cheminformatics #chemsky
#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/
#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/