相关实验视频

Updated: Jan 7, 2026

Author Spotlight: Streamlining Protein Target Prediction and Validation via Molecular Docking and CETSA
10:21

Author Spotlight: Streamlining Protein Target Prediction and Validation via Molecular Docking and CETSA

Published on: February 23, 2024

3.6K

基于原子杂交的图形神经网络模型用于预测药物点

Ashraf Mohamed, Noha Galal, Bernard R Brooks

    bioRxiv : the preprint server for biology
    |December 31, 2025
    PubMed
    概括

    一个新的混合深度学习模型准确地预测药物半最大抑制度 (IC50) 值. 这种方法通过将图形神经网络与分子描述器相结合来增强药物发现,以改善化合物优先级.

    更多相关视频

    Pharmacophore Modeling for Targets with Extensive Ligand Libraries: A Case Study on SARS-CoV-2 Mpro05:50

    Pharmacophore Modeling for Targets with Extensive Ligand Libraries: A Case Study on SARS-CoV-2 Mpro

    Published on: September 26, 2025

    1.3K
    Biosensor-based High Throughput Biopanning and Bioinformatics Analysis Strategy for the Global Validation of Drug-protein Interactions08:31

    Biosensor-based High Throughput Biopanning and Bioinformatics Analysis Strategy for the Global Validation of Drug-protein Interactions

    Published on: December 1, 2020

    5.4K

    相关概念视频

    Targets for Drug Action: Overview01:26

    Targets for Drug Action: Overview

    Drugs target macromolecules to modify ongoing cellular processes. Primary drug targets include receptors, ion channels, transporters, and enzymes.
    Receptors are either membrane-spanning or intracellular proteins, which upon binding a ligand, get activated and transmit the signal downstream to elicit a response. Drugs bind receptors, either mimicking the action of endogenous ligands or blocking the receptor activity to bring about a modified response. Nearly 35% of approved drugs target the G...
    9.9K
    Hybridization of Atomic Orbitals I03:24

    Hybridization of Atomic Orbitals I

    The mathematical expression known as the wave function, ψ, contains information about each orbital and the wavelike properties of electrons in an isolated atom. When atoms are bound together in a molecule, the wave functions combine to produce new mathematical descriptions that have different shapes. This process of combining the wave functions for atomic orbitals is called hybridization and is mathematically accomplished by the linear combination of atomic orbitals. The new orbitals that...
    65.1K
    Molecular Models02:00

    Molecular Models

    Physical models representing molecular architectures of chemical compounds play essential roles in understanding chemistry. The use of molecular models makes it easier to visualize the structures and shapes of atoms and molecules.
    43.3K
    Drug-Receptor Bonds01:25

    Drug-Receptor Bonds

    Drug-receptor bonds are formed through various chemical forces when drugs interact with target cells. Covalent bonds, strong and irreversible, are exemplified by DNA-alkylating anticancer agents that inhibit cell division. However, such irreversible drug binding lacks selectivity and can modify the DNA of the surrounding healthy cells. Covalent binding often contributes to tissue toxicity, as seen with chloroform and paracetamol metabolites binding to the liver, causing hepatotoxicity.
    In...
    4.1K
    Drug Discovery: Overview01:26

    Drug Discovery: Overview

    Drug discovery is a multifaceted process involving extensive screening, testing, and optimization of lead compounds to identify potential new drugs for therapeutic use. It combines several approaches, including screening large numbers of natural products, chemical modification of known active molecules, identification of new drug targets, and rational design based on biological mechanisms and drug-receptor structure. These approaches are carried out in both academic research laboratories and...
    10.9K
    Predicting Molecular Geometry02:27

    Predicting Molecular Geometry

    VSEPR Theory for Determination of Electron Pair Geometries
    44.4K