Rapid site identification and ranking:
SiteMap can treat entire proteins to locate binding sites whose size, functionality, and extent of solvent exposure meet user specifications. SiteScore, the scoring function used to assess a site's propensity for ligand binding, accurately ranks possible binding sites to eliminate those not likely to be pharmaceutically relevant.
- Site Map&your Digital Footprint Template
- Site Map&your Digital Footprint Quiz
- Site Map&your Digital Footprint Worksheet
Integration with Glide:
SiteMap fits perfectly into the Schrödinger structure-based drug design work flow. Sites identified by SiteMap can easily be used to set up Glide grids for virtual screening experiments.
- Simply put, a sitemap, or XML sitemap, is a list of different pages on a website. XML is short for “extensible markup language,” which is a way to display information on a site. I’ve consulted with so many website owners who are intimidated by this concept because sitemaps are considered a technical component of SEO.
- Suitable when you need to quickly create a sitemap for a small web site (up to 500) pages. No registration required and you get sitemaps ready immediately. You can download xml sitemap file or receive it via email and put it on your website after that.
Site visualization tools:
SiteMap highlights regions within the binding site suitable for occupancy by hydrophobic groups or by ligand hydrogen-bond donors, acceptors, or metal-binding functionality. Distinguishing the different binding site sub-regions allows for ready assessment of a ligand's complementarity.
Easily create and personalize a custom map with MapQuest My Maps. Print and share your next trip or plan out your day.
Tools for exploiting targets of opportunity:
Active site maps show where modifications to a ligand structure would be expected to promote binding.
Citations and Acknowledgements
Schrödinger Release 2020-4: SiteMap, Schrödinger, LLC, New York, NY, 2020.
Halgren, T., 'Identifying and Characterizing Binding Sites and Assessing Druggability,' J. Chem. Inf. Model., 2009, 49, 377–389.
Site Map&your Digital Footprint Template
Halgren, T., 'New Method for Fast and Accurate Binding-site Identification and Analysis,' Chem. Biol. Drug Des., 2007, 69, 146–148.
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Site Map&your Digital Footprint Quiz
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Site Map&your Digital Footprint Worksheet
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