PharmMapper 2017 update: a web server for potential drug target identification with a comprehensive target pharmacophore database

TLDR

PharmMapper is a web server that identifies potential drug targets by reversed pharmacophore matching against an in‑house database of over 7,000 target pharmacophores derived from crystal structures. This article introduces a new PharmMapper web server whose pharmacophore database is six times larger, encompassing 23,236 proteins and 67,590 pharmacophore models. The updated server ranks identified drug targets using standard scores to provide statistically meaningful prioritization. The expanded database now covers 450 indications and 4,800 molecular functions, and the server offers an improved interface and free access at http://lilab.ecust.edu.cn/pharmmapper/.

Abstract

The PharmMapper online tool is a web server for potential drug target identification by reversed pharmacophore matching the query compound against an in-house pharmacophore model database. The original version of PharmMapper includes more than 7000 target pharmacophores derived from complex crystal structures with corresponding protein target annotations. In this article, we present a new version of the PharmMapper web server, of which the backend pharmacophore database is six times larger than the earlier one, with a total of 23 236 proteins covering 16 159 druggable pharmacophore models and 51 431 ligandable pharmacophore models. The expanded target data cover 450 indications and 4800 molecular functions compared to 110 indications and 349 molecular functions in our last update. In addition, the new web server is united with the statistically meaningful ranking of the identified drug targets, which is achieved through the use of standard scores. It also features an improved user interface. The proposed web server is freely available at http://lilab.ecust.edu.cn/pharmmapper/.