molecular modeling software package sybyl-x version 2.1.1 (Tripos Inc)
90
Structured Review
Tripos Inc
molecular modeling software package sybyl-x version 2.1.1
Molecular Modeling Software Package Sybyl X Version 2.1.1, supplied by Tripos Inc, 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/sybyl+software/sybyl+molecular+modeling+software/pm40382406-284-34-41
Average 90 stars, based on 1 article reviews
Molecular Modeling Software Package Sybyl X Version 2.1.1, supplied by Tripos Inc, 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/sybyl+software/sybyl+molecular+modeling+software/pm40382406-284-34-41
Average 90 stars, based on 1 article reviews
molecular modeling software package sybyl-x version 2.1.1 - by Bioz Stars,
2026-09
90/100 stars
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Software:Article Title: Rapid Identification of Inhibitors and Prediction of Ligand Selectivity for Multiple Proteins: Application to Protein Kinases. Article Snippet: Rapid identification of inhibitors for a family of proteins and prediction of ligand specificity are highly desirable for structure-based drug design.. However, sequentially docking ligands into each protein target with conventional single-target docking methods is too computationally expensive to achieve these two goals, especially when the number of the targets is large.. In this work, we use an efficient ensemble docking algorithm for simultaneous docking of ligands against multiple protein targets. Article Title: Molecular Engineering of E. coli Bacterioferritin: A Versatile Nanodimensional Protein Cage. Article Snippet: .. Computational modeling was performed using Article Title: Structure-odor relationship in pyrazines and derivatives: A physicochemical study using 3D-QSPR, HQSPR, Monte Carlo, molecular docking, ADME-Tox and molecular dynamics Article Snippet: .. CoMSIA and CoMFA are included in the Article Title: GlmU inhibitor from the roots of Euphorbia ebracteolata as an anti-tuberculosis agent Article Snippet: .. The 3D structures of ligands were sketched based on the correct atom type and chirality using Article Title: Synthesis, Antifungal Evaluation, 3D-QSAR, and Preliminarily Mechanism Study of Novel Chiral Mandelic Acid Derivatives. Article Snippet: To investigate the effect of spatial configuration on the biological activity of the compounds, a series of chiral mandelic acid derivatives with a moiety of 1,3,4-oxadiazole thioether have been designed and synthesized.. Bioassay results demonstrated that most title compounds with the S-configuration exhibited better in vitro antifungal activity against three plant fungi, such as H3′ (EC50 = 19.3 μg/mL) against Gibberella saubinetii, which was approximately 16 times higher than that of H3 (EC50 = 317.0 μg/mL).. CoMFA and CoMSIA models were established for 3D-QSAR analysis and provided an important support for further optimization of this series of compounds. Article Title: The substituent group effect: investigation of naphthalimide-spermidine conjugates binding to DNA by spectroscopy, molecular docking and dynamics Article Snippet: The investigation of mononaphthalimide spermidine conjugates ( 1 ∼4 ) binding to herring sperm DNA was performed by UV/vis absorption and fluorescent spectra under physiological conditions (pH = 7.4).. The molecular docking and dynamics were also applied to analyze the interactive mode and molecular dynamic property of their binding to DNA.. The observed different spectral change of compounds 1 ∼4 binding to DNA and the replacement of EB from DNA-EB complexes by compounds showed that these compounds could bind to DNA in patterns of intercalation and groove binding. Article Title: Molecular Engineering of E. coli Bacterioferritin: A Versatile Nanodimensional Protein Cage Article Snippet: .. Computational modeling was performed using Article Title: Rapid Identification of Inhibitors and Prediction of Ligand Selectivity for Multiple Proteins: Application to Protein Kinases Article Snippet: .. The Activity Assay:Article Title: Synthesis, Antifungal Evaluation, 3D-QSAR, and Preliminarily Mechanism Study of Novel Chiral Mandelic Acid Derivatives. Article Snippet: To investigate the effect of spatial configuration on the biological activity of the compounds, a series of chiral mandelic acid derivatives with a moiety of 1,3,4-oxadiazole thioether have been designed and synthesized.. Bioassay results demonstrated that most title compounds with the S-configuration exhibited better in vitro antifungal activity against three plant fungi, such as H3′ (EC50 = 19.3 μg/mL) against Gibberella saubinetii, which was approximately 16 times higher than that of H3 (EC50 = 317.0 μg/mL).. CoMFA and CoMSIA models were established for 3D-QSAR analysis and provided an important support for further optimization of this series of compounds. |