一个关于对接数据共享的观点

Samia Aci-Sèche1, Stéphane Bourg1, Pascal Bonnet1

  • 1Institut de Chimie Organique et Analytique (ICOA), UMR CNRS-Université d'Orléans 7311, Université d'Orléans BP 6759, Orléans Cedex 2, 45067, France.

Data in brief
|July 26, 2023
PubMed
概括

这项研究解决了计算药物发现中透明数据共享的需求,特别是分子对接. 它提出了虚拟选的指导方针,并探讨了增强数据共享的未来前景,以造福研究界.

相关概念视频

Assembly of Signaling Complexes01:30

Assembly of Signaling Complexes

Multiprotein signaling complexes are formed in a dynamic process involving protein-protein interactions at the cytoplasmic domain of transmembrane receptors or enzymatic and non-enzymatic proteins associated with the receptor. These complexes ensure the activation and propagation of intracellular signals that regulate cell functions.
Interaction domains in cell signaling
Interaction domains recognize exposed features of their binding partners containing post-translationally modified sequences,...
5.8K
Two-Compartment Open Model: Overview01:05

Two-Compartment Open Model: Overview

Multicompartmental models are crucial tools in pharmacokinetics, providing a framework to understand how drugs move within the body. The two-compartment model is a crucial subtype, segmenting the body into central and peripheral compartments. The central compartment represents areas with high blood flow, such as plasma and highly perfused organs like the kidneys and liver, while the peripheral compartment signifies tissues with lower blood flow, like adipose tissue and muscle tissue.
The...
183
Drug Distribution: Tissue Binding01:21

Drug Distribution: Tissue Binding

Upon entering the systemic circulation, drugs can distribute into the interstitial and intracellular fluid of various tissue cells. This distribution is facilitated by the binding of drugs to different cellular components within tissues, which may lead to drug accumulation in specific areas. Drugs bound to tissue components serve as reservoirs that release free drugs back into the system, prolonging the drug's overall action. However, this accumulation can also result in local toxicity.
For...
2.7K