Integrated Project Views: Decision Support Platform for Drug Discovery Project Teams

Abstract

Drug discovery teams continuously have to decide which compounds to progress and which experiments to perform next, but the data required to make informed decisions is often scattered, inaccessible, or inconsistent. In particular, data tend to be stored and represented in a compound-centric or assay-centric manner rather than project-centric as often needed for effective use in drug discovery teams. The Integrated Project Views (IPV) system has been created to fill this gap; it integrates and consolidates data from various sources in a project-oriented manner. Its automatic gathering and updating of project data not only ensures that the information is comprehensive and available on a timely basis, but also improves the data consistency. Due to the lack of suitable off-the-shelf solutions, we were prompted to develop custom functionality and algorithms geared specifically to our drug discovery decision making process. In 10 years of usage, the resulting IPV application has become very well-accepted and appreciated, which is perhaps best evidenced by the observation that standalone Excel spreadsheets are largely eliminated from project team meetings.

Integrated design environment: A multi‐use platform for design idea capture, evaluation, and tracking in medicinal chemistry

“…IDE is enabled to surface data from four data sources: IDE itself, project data, information links (ILs), 8 and annotations, as described in Table 3.…”

“…IDE is enabled to surface data from four data sources: IDE itself, project data, information links (ILs), 8 and annotations, as described in F I G U R E 8 Example design/compound centric views for a BACE project with the query level specified by the icon to the left of the view title. "All designs" would reflect the query that returns all project designs and is signified by a hierarchal symbol.…”

“…Each of the columns can be moved or customized. In the structure flow view (C), the same format as the grid view, but allowing for viewing or presenting the key data for a specific compound at a time and enables scrolling left to right Link technology 8 is used as an API to surface this data within IDE, without needing to create a duplicate dataset specifically within IDE, aiding in application speed.…”

“…The collective data sets from this process typically grow rapidly, requiring sufficient organization for effective analysis and decision making. In response to this challenge, various companies have described their versions of data warehousing strategies and presentation platforms to enable both internal project organization 3,[5][6][7][8][9][10] as well as repositories suitable for external collaboration. 9,11 Herein, we describe the solution developed at Pfizer which is referred to as the integrated design environment (IDE).…”

Analysis of Tandem Repeat Patterns in Nlrc4 using a Motif Model

“…The advancement of computational tools such as databases [1][2][3][4][5], modelling [6][7][8], decision support systems [9], simu lation [10][11][12], v isualization techniques [13][14][15][16], and web servers [17][18][19][20] have revolutionized the field of bioin formatics and mo lecular biology with the breakthrough in data processing and analysis. These computational tools received wide application in various specialized disciplines in mo lecular bio logy, including systems biology [21][22], genome analysis [23][24], population genetics [25], structural bioinformatics [26][27], and phylogenetics [28][29].…”