Search and explore chemical information in the world's largest free chemistry database. Search chemicals by name, molecular formula, structure, and other identifiers. Find chemical and physical properties, biological activities, safety and toxicity infor
Search and explore chemical information in the world's largest free chemistry database. Search chemicals by name, molecular formula, structure, and other identifiers. Find chemical and physical properties, biological activities, safety and toxicity infor
<structure search> = {substructure | superstructure | similarity | identity}/{smiles | inchi | sdf | cid} <fast search> = {fastidentity | fastsimilarity_2d | fastsimilarity_3d | fastsubstructure | fastsuperstructure}/{smiles | smarts | inchi | sdf | cid} | fastformula <xref> = xref /...
PubChem structure clustering. http://pubchem.ncbi.nlm.nih.gov/assay/assay.cgi?p=clustering Olson CF (1995) Parallel algorithms for hierarchical-clustering. Parallel Comput 21:1313–1325 Article Google Scholar Nguyen LP, Bradfield CA (2008) The search for endogenous activators of the aryl hydro...
Chemical structure databases cannot be readily queried by structure in a reasonable fashion using purely textual input and standard HTML form elements. Users of chemical structure databases demand the capability to search by full-structure or substructure, with a graphical rendition of the query ...
PubChem is an important public, Web-based information source for chemical and bioactivity information. In order to provide convenient structure search methods on compounds stored in this database, one mandatory component is a Web-based drawing tool for i
interactive chemical structure model:交互式化学结构模型 Ball and stick:球和棍 sticks:棍 wire-frame:线框 space-filling:空间填充 show hydrogens:显示氢离子 animate:动画 化学结构式和配药 关于化合物结构式的内容都是药物化学方面研究的重点内容,咱们在这里就讲一个小方向,就是化学结构式和实验中如何给药相关...
4. Click '3D' to display a 3D structure. Use pan and pinch gestures to rotate and zoom the scene. Search for a compound 1. Select “Compound Name” (“CID”) and type a compound name (PubChem CID). 2. Click "Search" to connect to PubChem. An activity indicator will appear until...
=<domain>/<namespace>/<identifiers><domain>=substance|compound|assay|<other inputs>compound domain<namespace>=cid|name|smiles|inchi|sdf|inchikey|formula|<structure search>|<xref>|listkey|<fast search><structure search>={substructure|superstructure|similarity|identity}/{smiles|inchi|sdf|cid}<fast ...
Chemistry Central Journal Software PubChemSR: A search and retrieval tool for PubChem This is an Open Access article distributed under the terms of the Creative Commons Attribution License J Hur,DJ Wild 被引量: 19发表: 2008年 Discovery, synthesis, and structure-based optimization of a series ...