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ChemAxon LLC marvin calculator plugin
Marvin Calculator Plugin, supplied by ChemAxon LLC, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/calculator+plugins/marvin+calculator+plugin/pmc12224101-109-16-19
Average 90 stars, based on 1 article reviews
marvin calculator plugin - by Bioz Stars, 2026-09
90/100 stars

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other:

Article Title: NVL-655 Is a Selective and Brain-Penetrant Inhibitor of Diverse ALK-Mutant Oncoproteins, Including Lorlatinib-Resistant Compound Mutations
Article Snippet: Calculator Plugins were used for structure property prediction and calculation, Marvin 19.20.0, 2019, Chemaxon ( http://www.chemaxon.com ): logD 7.4 , TPSA, and predicted basic pK a .

Article Title: Novel sigma 1-antagonists with cis -(+)-normetazocine scaffold: synthesis, molecular modeling, and antinociceptive effect.
Article Snippet: A comprehensive computational prediction of the pharmacokinetic profile and brain/plasma distribution of compound 7 was conducted using the Calculator Plugins of ChemAxon and the SwissADME web tool.29 Notably, with high accuracy, the SwissADME platform incorporates advanced algorithms capable of identifying potential false positive results, a common issue in biochemical assays for small molecules.

Article Title: NVL-655 Is a Selective and Brain-Penetrant Inhibitor of Diverse ALK-Mutant Oncoproteins, Including Lorlatinib-Resistant Compound Mutations
Article Snippet: NVL-655 Is a Selective and BrainPenetrant Inhibitor of Diverse ALK-Mutant Oncoproteins, Including Lorlatinib-Resistant

Article Title: Benign-by-Design SAHA Analogues for Human and Animal Vector-Borne Parasitic Diseases.
Article Snippet: The calculator plugins implemented in Marvin v. 24.1.3, 2024 (ChemAxon, www.chemaxon.com) were used for molecular properties prediction.

Article Title: Development of dual V1a/V2 antagonists containing triazolobenzazepine scaffold.
Article Snippet: The development of a dual V1a/V2 antagonist compound is a complex and challenging task.. Conivaptan is up to now the only known V1a/V2 antagonist which was approved for the treatment of euvolemic hyponatremia.. Previously, we reported RGH-122, a novel selective V1a antagonist compound.

Article Title: Synthesis and in vivo biological characterization of six carbon-11 sigma-1 receptor radiotracers in rodent and nonhuman primate.
Article Snippet: Six enantiomers of three racemic sigma-1 receptor (σ1R) ligands were resolved, and absolute configuration was determined.. Their high σ1R potency and selectivity were determined through in vitro binding assays, further validated by molecular docking analysis.. Central Nervous System Multiparameter Optimization algorithm (CNS MPO) predicts efficient brain penetration for these enantiomers.

Article Title: Enhanced anticancer effect of thymidylate synthase dimer disrupters by promoting intracellular accumulation
Article Snippet: [3] "Calculator Plugins were used for structure property prediction and calculation, Marvin 24.1.1, 2024, ChemAxon (http://www.chemaxon.com)" https://docs.chemaxon.com/display/docs/calculators_logd-plugin.md.

Molecular Weight:

Article Title: Halogen Bonding Hot Spots as a Constraint in Virtual Screening: A Case Study of 5-HT 7 R.
Article Snippet: The recently developed and used molecular modeling approach to search for privileged amino acids for halogen bonding (XB hot spots) through XSAR sets has been applied to 5-HT7R.. Herein, among all identified 5-HT7R XB hot spots, the S5x42 was employed in a virtual screening protocol as a constraint.. Through a designed virtual screening protocol, 63 XSAR sets (156 compounds) were selected from more than 8 million commercially available compounds and examined using in vitro assay toward 5-HT7R.



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<t>Marvin</t> Sketch simulations of the distribution of non-protonated (form A, blue) and a protonated (form B, orange) species in terms of pH is represented for CLOZ (left) and CPZ (right) (Chemaxon). Experimental pKa values are 7,5 and 9,3 for CLOZ and CPZ, respectively. ,
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Marvin Sketch simulations of the distribution of non-protonated (form A, blue) and a protonated (form B, orange) species in terms of pH is represented for CLOZ (left) and CPZ (right) (Chemaxon). Experimental pKa values are 7,5 and 9,3 for CLOZ and CPZ, respectively. ,

Journal: bioRxiv

Article Title: Membrane partition and structural reorganization induced by anti-psychotics with distinct clinical profiles

doi: 10.1101/2025.02.10.637357

Figure Lengend Snippet: Marvin Sketch simulations of the distribution of non-protonated (form A, blue) and a protonated (form B, orange) species in terms of pH is represented for CLOZ (left) and CPZ (right) (Chemaxon). Experimental pKa values are 7,5 and 9,3 for CLOZ and CPZ, respectively. ,

Article Snippet: Marvin Calculator Plugins were used for CPZ and CLOZ logP predictions and pKa microspecies distributions, Marvin 20.5.0, 2020, ChemAxon ( http://www.che-maxon.com ).

Techniques:

List of predictive software selected for the benchmark

Journal: Journal of Cheminformatics

Article Title: Comprehensive benchmarking of computational tools for predicting toxicokinetic and physicochemical properties of chemicals

doi: 10.1186/s13321-024-00931-z

Figure Lengend Snippet: List of predictive software selected for the benchmark

Article Snippet: ChemAxon Calculator plugin v24.1.0 , https://chemaxon.com/calculators-and-predictors , pKa , Web (single prediction)/software program (batch) , Free (only some functionalities) , N , N.

Techniques: Software