Chemistry

分子对接

Molecular docking

A computational method used to predict the preferred orientation of one molecule to a second when bound to each other to form a stable complex. / 一种用于预测一个分子与另一个分子结合时首选取向的计算方法，以形成稳定的复合物。

Knowledge type: 工艺技术
First proposed or discovered
Proposer: Turkey Farm member
Creator: 农场主
Last updated: 2026-10-23 06:02:31

Sub-knowledge points

Pharmacophore modelingVirtual screeningBinding pose prediction

Higher-order knowledge points

Structure-based drug designQuantum mechanics/molecular mechanics (QM/MM)

Main parameters and performance indicators

Ligand: The small molecule being studiedReceptor: The target protein (e.g., SARS-CoV-2 main protease)Scoring Function: Algorithm to estimate binding affinity

Open problems

Accurate prediction of binding free energiesHandling of solvent effects and protein flexibility

Related literature

ranked by community stars

Structure-based identification of furan-substituted chromone derivatives as putative SARS-CoV-2 main protease binders: integrated ADME/Tox, docking, molecular dynamics, MM/GBSA and PCA analysesOpen source

分子对接

Sub-knowledge points

Higher-order knowledge points

Main parameters and performance indicators

Open problems

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