简介：

Most compound collections (corporate databases, screening libraries, compound-provider catalogs) are comprised of 2D structures with incomplete and/or incorrect indications of stereochemistry. This inevitably leads to arbitrary and/or incorrect stereochemistry when these structures are converted to 3D. Although a compound may be registered with complete stereochemistry, often the "wrong" stereoisomer of an active compound is used in a virtual HTS application such as docking, 3D-searching, or 3D-QSAR. This may result in a missed hit of potentially immense importance. StereoPlex^® addresses this issue.

StereoPlex generates multiple stereoisomers of each input structure according to a user-specified limit on the number of stereoisomers and a user-specified priority rule which tells the program which stereoisomers to generate if the complete set would exceed the user's limit. Subject to the user-specified priority rule, StereoPlex "multiplexes" both atom-centered (R/S) and bond-centered (E/Z) chirality. StereoPlex does not simply output all allowed permutations of chiral specifications, but rather employs a novel and unique algorithm to exclude topologically impossible stereoisomers.

说明下载：

StereoPlex Brochure (456k)

Key Benefits

• Enables user-controlled "multiplexing" of stereocenters to avoid missing "hits" in docking, 3D-search, etc. due to using the incorrect stereoisomer for the given target
• Addresses both atom-centered (R/S) and bond-centered (E/Z) chirality
• User specifies maximum number of stereoisomers to output per compound
• User specifies priority rule for determining which stereocenters to address if maximum would be exceeded
• Automatically eliminates topologically impossible stereoisomers of ring-systems
• Supports input and output in SMILES and SD file format
• Easily incorporated into other programs, shell scripts, and "pipelined" protocols