Biased Diversity for Effective Virtual Screening.

Biased Diversity for Effective Virtual Screening.

Martin, Eric J;Jansen, Johanna M;
Journal of chemical information and modeling 2020
190
martin2020biasedjournal

Abstract

Virtual screening is no longer merely a matter of identifying the subset of compounds from a large collection likely to be active against a particular endpoint. This viewpoint shares some distinctive practices at Novartis, where virtual screening combines multiple computational tools that marry the competing goals of biasing the selection of compounds toward multiple desired properties, while diversifying the selection to sample the available chemistry space, identifying quality compounds that inform drug discovery. Topics include the various considerations needed for a successful virtual screening practice: triaging, compound quality, accuracy and test sets, activity prediction including multitask modeling, virtual profiling, automation, multiproperty bias, diversity and property spaces, and biased-diversity designs.

Citation

ID: 92351
Ref Key: martin2020biasedjournal
Use this key to autocite in SciMatic or Thesis Manager

References

Blockchain Verification

Account:
NFT Contract Address:
0x95644003c57E6F55A65596E3D9Eac6813e3566dA
Article ID:
92351
Unique Identifier:
10.1021/acs.jcim.9b01155
Network:
Scimatic Chain (ID: 481)
Loading...
Blockchain Readiness Checklist
Authors
Abstract
Journal Name
Year
Title
5/5
Creates 1,000,000 NFT tokens for this article
Token Features:
  • ERC-1155 Standard NFT
  • 1 Million Supply per Article
  • Transferable via MetaMask
  • Permanent Blockchain Record
Blockchain QR Code
Scan with Saymatik Web3.0 Wallet

Saymatik Web3.0 Wallet