🧪 New study explores N-heterocyclic analogues of GABA, Pregabalin & Baclofen as GABAB agonists. QSAR modeling supported by alvaDesc helped identify promising candidates. 📖 doi.org/10.3390/org602… Check alvaDesc at: alvascience.com/alvadesc/ #QSAR #DrugDiscovery #Cheminformatics

#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips Intrinsic state pseudoconnectivity indices have been described in "Modeling with Molecular Pseudoconnectivity Descriptors... doi.org/10.1021/jp0011… Check #alvaDesc at: alvascience.com/alvadesc/

#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips Balaban centric index has been proposed by Balaban in "Chemical graphs - XXXIV. Five new topological indices for the branching of tree-like graphs" Check #alvaDesc at: alvascience.com/alvadesc/

🌍 New study shows thawing permafrost may release PMT/vPvM substances into water systems. 🔬 Han et al. (2025) used ML models built with #alvaDesc descriptors to assess 542 compounds - 185 flagged as high-risk. 📖 doi.org/10.1021/acs.es… #QSAR #Cheminformatics #ClimateChange

#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips Lopping centric index has been proposed by Balaban in "Chemical graphs - XXXIV. Five new topological indices for the branching of tree-like graphs" Check #alvaDesc at: alvascience.com/alvadesc/

🧬 New study by Madani et al. combines ML & docking to identify potential SARS-CoV-2 3CLpro inhibitors. 📊 QSAR models built with alvaDesc & alvaModel 📖 doi.org/10.1007/s00500… #QSAR #DrugDiscovery #COVID19 #3CLpro #alvaDesc #alvaModel #Cheminformatics #AI #Alvascience

🔬 Learn how to define & calculate structural patterns using SMARTS in #alvaDesc! ✅ Add/test patterns ✅ Handle standardization ✅ Count or flag across datasets 📘 Check alvaDesc at: alvascience.com/alvadesc/ 🎥 Watch: youtube.com/watch?v=bqPLo9… #Cheminformatics #QSAR #SMARTS

#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips Molecular walk counts have been proposed in "Counts of All Walks as Atomic and Molecular Descriptors" via JCIM & JCTC Journals doi.org/10.1021/ci0001… Check #alvaDesc at: alvascience.com/alvadesc/

#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips Self-returning walk counts have been proposed in "Counts of All Walks as Atomic and Molecular Descriptors" via JCIM & JCTC Journals doi.org/10.1021/ci0001… Check #alvaDesc at: alvascience.com/alvadesc/

AlvaDesc has been used in "Machine learning-driven molecular generation for accelerated screening of high-performance flame retardants in epoxy resin composites" via Chemical Engineering Journal doi.org/10.1016/j.cej.… 🔗 Check alvaDesc: alvascience.com/alvadesc/ #cheminformatics #machinelearning

#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips Path counts have been proposed in "Search for all self-avoiding paths for molecular graphs" Computers & Chemistry, 3(1), 5–13. doi.org/10.1016/0097-8… Check #alvaDesc at: alvascience.com/alvadesc/

🧪 Check your molecules before modeling! alvaMolecule offers 10 built-in checkers to flag: 🔹 Multiple structures 🔹 Unusual valences 🔹 Charged/radical atoms 🔹 Non-standard elements and more. Watch the video at youtube.com/watch?v=RZRIkF… #cheminformatics #QSAR #DataCuration

#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips Kier-Hall connectivity indices have been proposed in "Molecular Connectivity and Substructure Analysis" doi.org/10.1002/jps.26… Check #alvaDesc at: alvascience.com/alvadesc/

#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips Randić connectivity index has been proposed in Randic, M. (1975). On Characterization of Molecular Branching. doi.org/10.1021/ja0085… via JCIM & JCTC Journals Check #alvaDesc at: alvascience.com/alvadesc/

🔬 New study uses alvaDesc to build a QSRR model for estimating plasticizer metabolite levels in urine 📄 Read the paper: doi.org/10.1016/j.aca.… 🔗 Learn more about alvaDesc: alvascience.com/alvadesc/ #QSRR #alvaDesc #NTA #Exposomics #LCMS #Cheminformatics

#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips Average connectivity indices have been proposed in "Molecular Connectivity and Substructure Analysis" Journal of Pharmaceutical Sciences doi.org/10.1002/jps.26… Check alvaDesc at: alvascience.com/alvadesc/

🔬 New study uses alvaDesc + in vitro data to predict nongenotoxic carcinogenicity of pesticides via read-across. Balanced accuracy up to 0.82 for rat tumor endpoints. doi.org/10.1016/j.fct.… Check alvaDesc at: alvascience.com/alvadesc/ #QSAR #Toxicology #ReadAcross #NAMs

#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips Valence connectivity indices have been proposed in "Derivation and Significance of Valence Molecular Connectivity" doi.org/10.1002/jps.26… Check #alvaDesc at: alvascience.com/alvadesc/

#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips Average valence connectivity indices have been proposed in "Molecular Connectivity and Substructure Analysis" doi.org/10.1002/jps.26… Check #alvaDesc at: alvascience.com/alvadesc/

🧪 New study designs novel cephalosporin analogues using pharmacophore modeling, docking & alvaBuilder for de novo design. Molecule-23 shows strong potential vs. resistant pathogens. 📖 doi.org/10.1016/j.jgeb… #DrugDiscovery #Antibiotics #InSilico #QSAR #Cheminformatics