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Alvascience @alvascience

Software Solutions for Cheminformatics and QSAR #QSAR #cheminformatics #machinelearning #moleculardescriptors #compchem https://t.co/DAPqh9KCqH alvascience.com Joined February 2019
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Alvascience @alvascience

16 hours ago

#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips 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/

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Alvascience @alvascience

a day ago

New study: Alstonia boonei phytochemicals optimized as 5-alpha reductase inhibitors for BPH. 💡 12,500 analogs generated via #alvaBuilder → top hits beat Finasteride in docking (–9.98 vs –7.23 kcal/mol) Paper: doi.org/10.1007/s44371… AlvaBuilder: alvascience.com/alvabuilder/ #QSAR

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Alvascience @alvascience

2 days ago

🚀 Big news: 1,000+ predictions made with alvaQSAR! From molecules to models, our journey is just getting started. 💚 Thanks to our community for making every prediction count! 🔗 alvascience.com/alva/qsar/ #QSAR #DrugDiscovery #Cheminformatics #alvaQSAR

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Alvascience @alvascience

3 days ago

#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips 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/

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Alvascience @alvascience

4 days ago

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.70… 🔗 alvascience.com/alvadesc/ #QSAR #Chemoinformatics #moleculardescriptors

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Alvascience @alvascience

5 days ago

#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips Estrada-like index has been proposed in "Multivariate Analysis of Molecular Descriptors. In Statistical Modelling of Molecular..." doi.org/10.1002/978352… Check #alvaDesc at: alvascience.com/alvadesc/

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Alvascience @alvascience

a week ago

#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips Hosoya-like index has been proposed in "Multivariate Analysis of Molecular Descriptors. In Statistical Modelling of Molecular..." doi.org/10.1002/978352… Check #alvaDesc at: alvascience.com/alvadesc/

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Alvascience @alvascience

a week ago

🧬 New Eur. J. Med. Chem. study: 17 indole-based marinoquinolines vs T. gondii. QSAR models built with #AlvaDesc (alvascience.com/alvadesc/) aided lead prioritization. 📄 Read the paper: doi.org/10.1016/j.ejme… #MedicinalChemistry #Antiparasitic #QSAR #moleculardescriptors

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Alvascience @alvascience

a week ago

#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips Graph Energy has been proposed in "Multivariate Analysis of Molecular Descriptors. In Statistical Modelling of Molecular Descriptors.." doi.org/10.1002/978352… Check #alvaDesc at: alvascience.com/alvadesc/

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Alvascience @alvascience

2 weeks ago

#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips Hyper-Wiener-like index has been proposed in "Multivariate Analysis of Molecular Descriptors. In Statistical Modelling of Molecular..." doi.org/10.1002/978352… Check #alvaDesc at: alvascience.com/alvadesc/

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Alvascience @alvascience

2 weeks ago

#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips Balaban-like index has been proposed in "Multivariate Analysis of Molecular Descriptors. In Statistical Modelling of Molecular..." doi.org/10.1002/978352… Check #alvaDesc at: alvascience.com/alvadesc/

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Alvascience @alvascience

2 weeks ago

#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips Harary-like index has been proposed in "Multivariate Analysis of Molecular Descriptors. In Statistical Modelling of Molecular..." doi.org/10.1002/978352… Check #alvaDesc at: alvascience.com/alvadesc/

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Alvascience @alvascience

2 weeks ago

#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips Randic-like index has been proposed in "Multivariate Analysis of Molecular Descriptors. In Statistical Modelling of Molecular..." doi.org/10.1002/978352… Check #alvaDesc at: alvascience.com/alvadesc/

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Alvascience @alvascience

3 weeks ago

New Eur. J. Org. Chem. study: synthesis & profiling of a fullerene-selenosugar conjugate. TPSA & other properties computed with #alvaMolecule (alvascience.com/alvamolecule/). 📄 Read the paper: doi.org/10.1002/ejoc.2… #OrganicChemistry #Fullerene #Selenosugar #cheminformatics

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Alvascience @alvascience

3 weeks ago

#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips Wiener-like index has been proposed in "Multivariate Analysis of Molecular Descriptors. In Statistical Modelling of Molecular..." doi.org/10.1002/978352… Check #alvaDesc at: alvascience.com/alvadesc/

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Alvascience @alvascience

3 weeks ago

#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips Spanning tree number has been proposed in "The Laplacian Matrix in Chemistry" via @JCIM_JCTC doi.org/10.1021/ci0001… Check #alvaDesc at: alvascience.com/alvadesc/

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Alvascience @alvascience

4 weeks ago

New study by Kleandrova et al. explores early antimalarial drug discovery using PTML-MLP + FBTD to design multi-strain P. falciparum inhibitors. alvaDesc used to evaluate druglikeness of designed molecules 📖 mdpi.com/2076-2607/13/7… 🔗 alvascience.com/alvadesc/

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Alvascience @alvascience

4 weeks ago

🚀 Access alvaDesc from Python! With alvaDescCLIWrapper, calculate molecular descriptors & fingerprints right in your scripts. ▶️ youtube.com/watch?v=8yoIiO… ℹ️ alvascience.com/python-alvades… #Cheminformatics #QSAR #alvaDesc #Python

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Alvascience @alvascience

4 weeks ago

Huang et al. use alvaDesc to model the mixed toxicity of carbamazepine and its byproducts, combining regression and classification ML approaches. 🔗 alvascience.com/alvadesc/ 📖 doi.org/10.1016/j.envr… #QSAR #alvaDesc #MixtureToxicity #Toxicology #ML #Cheminformatics

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Alvascience @alvascience

4 weeks ago

Zhu et al. (2025) used #alvaDesc to predict reactivity with singlet oxygen using interpretable ML (ET + SHAP). 🔗 Read the paper: pubs.acs.org/doi/10.1021/ac… 🧪 More on alvaDesc: alvascience.com/alvadesc/ #QSAR #ML #alvaDesc #Cheminformatics #SingletOxygen #EnvironmentalChemistry

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