相关数据集
S5 File.docx
Torsion Tables. a) 6M0J Vina Autodock results, b) 6WKP Vina Autodock results.
DataCite Commons2020-08-25 更新90
DataSheet1_ER/AR Multi-Conformational Docking Server: A Tool for Discovering and Studying Estrogen and Androgen Receptor Modulators.xlsx
The prediction of the estrogen receptor (ER) and androgen receptor (AR) activity of a compound is quite important to avoid the environmental exposures of endocrine-disrupting chemicals. The Estrogen a
NIAID Data Ecosystem70
Predicting Antibody and ACE2 Affinity for SARS-CoV-2 BA.2.86 with In Silico Protein Modeling and Docking
The emergence of the Omicron sublineage of SARS-CoV-2 virusBA.2.86 (nicknamed “Pirola”) has raised concerns about its potentialimpact on public health and personal health as it hasmany mutations with
IEEE50
Quantum mechanical, virtual screening, molecular docking, molecular dynamics, ADME and antimicrobial activity studies of some new indole-hydrazone derivatives as potent agents against E. faecalis
In this study, a new series of indole-5-carbaldehyde hydrazone derivative compounds were designed, synthesized, and their antimicrobial activities were determined by the microdilution method, and the
Taylor & Francis Group2022-12-26 更新70
Overlapping binding modes of the hit compounds between the Shh-PL2 and Shh-robotnikinin derived pharmacophore models.
*Docking poses were selected based on interactions with the metal ions and key residues of Shh for further binding mode analysis.
NIAID Data Ecosystem50
