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Alvascience
@alvascience.bsky.social
590 followers 420 following 350 posts
Software Solutions for Cheminformatics and QSAR
https://www.alvascience.com/

#QSAR #cheminformatics #machinelearning #moleculardescriptors #compchem
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alvascience.bsky.social
🔗 alvaDesc: www.alvascience.com/alvadesc/

#plasticizer #humanexposure #machinelearning #cheminformatics #moleculardescriptors
alvaDesc - Alvascience
alvaDesc AlvaDesc is the next-generation tool designed for the seamless calculation of a wide range of molecular descriptors, molecular fingerprints, and
www.alvascience.com
November 11, 2025 at 9:33 AM
alvascience.bsky.social
📚 Full list of citations:
👉 alvascience.com/citations/

#QSAR #Cheminformatics #alvaDesc #Citations #ScientificSoftware #Alvascience #chemsky
Citations - Alvascience
Citations Here is a list of scientific publications citing Alvascience's software solutions: 2025 Bodun, D. S., Omoboyowa, D. A., Olofinlade, V. F., Ayodeji, A. O.,
alvascience.com
November 10, 2025 at 1:22 PM
alvascience.bsky.social
🎥 Introduction video: youtu.be/5TVcpxTdQAY
🔗 More info at: alvascience.com/alvamodel

#QSAR #Cheminformatics #DrugDiscovery #alvaModel #AI4Science #QSPR #MachineLearning
alvaModel v3.0 - Introduction
YouTube video by Alvascience
youtu.be
November 4, 2025 at 11:07 AM
alvascience.bsky.social
✅ Performance: R²=0.65 (training), Q²=0.65 (CV), R²=0.72 (test)
📈 Built-in AD ensures reliable predictions within defined chemical space.
Available free in alvaQSAR, with full documentation and automatic QPRF reports.

🔗 alvascience.com/alva/qsar/

#alvaDesc #EnvironmentalScience #OECD #REACH
alvaQSAR
alvascience.com
October 31, 2025 at 8:42 AM
alvascience.bsky.social
📊 Based on Bhattacharyya et al., 2024 doi.org/10.1039/D4EM..., the model uses 978 molecules and 6 2D descriptors:
• X1A (branching ↓ logBCF)
• Cl-089, MLOGP (lipophilicity ↑ bioaccumulation)
• MaxsOH, MaxdO, B03[C–N] (H-bonding ↓ logBCF)

#Toxicology #PBT #InSilico
Quantitative read-across structure–property relationship (q-RASPR): a novel approach to estimate the bioaccumulative potential for diverse classes of industrial chemicals in aquatic organisms
The Bioconcentration Factor (BCF) is used to evaluate the bioaccumulation potential of chemical substances in reference organisms, and it directly correlates with ecotoxicity. Traditional in vivo BCF ...
doi.org
October 31, 2025 at 8:42 AM
alvascience.bsky.social
📄 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
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