
Alvascience
@alvascience
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Software Solutions for Cheminformatics and QSAR #QSAR #cheminformatics #machinelearning #moleculardescriptors #compchem https://t.co/DAPqh9KCqH
Joined February 2019
New paper by PaixΓ£o et al. identifies potential SmTGR inhibitors against schistosomiasis using docking, ADMET, and QSAR. Molecular descriptors were computed with #alvaDesc. π§ͺ π #DrugDiscovery #Cheminformatics #QSAR
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#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips. Mean information content on the distance equality has been proposed in "On topological characterization of molecular branching" . Check #alvaDesc at:
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Hosni et al. used alvaDesc to develop ML models predicting Yield Sooting Index (YSI) of hydrocarbons, with uncertainty estimation. A QSPR approach applied to combustion chemistry. More on alvaDesc: #QSPR #Combustion #SootingIndex
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#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:
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#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips. Total information content on the distance equality has been proposed in "On topological characterization of molecular branching" . Check #alvaDesc at:
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π Try it out: . #QSAR #cheminformatics #computationaltoxicology #alvaQSAR #alvaDesc #moleculardescriptors #chemicalsafety
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#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:
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π¬ New paper in Molecular Diversity by Biswas et al. presents a multilayered approach for identifying novel leishmanicidal agents using 2-aminobenzimidazole scaffolds. π§ͺ alvaDesc was used to calculate #moleculardescriptors for #QSAR modeling.π
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π All Alvascience tools are fully optimized for Apple Silicon (M1/M2/M3)!. Enjoy faster performance on macOS for molecular descriptors, QSAR/QSPR modeling, and more. π #cheminformatics #AppleSilicon #QSAR #QSPR #alvaDesc #Alvascience
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#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips. Information index on molecular size has been proposed in Bertz, S. H. The First General Index of Molecular Complexity. via @J_A_C_S . Check #alvaDesc at:
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#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips. Kupchik connectivity index is based on Kupchik vertex degree. Check #alvaDesc at:
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π§ͺ New paper by Liu et al. shows how farthest point sampling in a chemical feature space (built with alvaDesc) boosts ML on small datasets. π Smarter sampling = better predictions. Read: More on #alvaDesc: #QSAR #Cheminformatics
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#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips. Reciprocal distance sum inverse RandiΔ-like index has been proposed in "Design of topological indices. Part 4. Reciprocal distance. " . Check #alvaDesc at:
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AlvaDesc and alvaModel have been used in "Evaluation of the lipophilicity of morpholino propiophenones by reversed-phase thin-layer chromatography and computational methods" Check Alvascience tools at: . #cheminformatics
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π alvaDesc 3.0 is here!. The next-gen tool for calculating molecular descriptors, fingerprints & structural patterns. π Learn more: π½οΈ Watch the intro video: #cheminformatics #QSAR #molecularmodeling #moleculardescriptors.
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Learn how to import external variables and define your target in alvaModel for QSAR/QSPR modeling. π More on alvaModel: π½οΈ #QSAR #QSPR #Cheminformatics #alvaModel #alvascience.
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RT @ML_Chem: Prediction of Dielectric Constant in Series of Polymers by Quantitative Structure-Property Relationship (QSPR) #machinelearninβ¦.
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