中国科学院机构知识库网格
Chinese Academy of Sciences Institutional Repositories Grid
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CAS IR Grid
机构
大连化学物理研究所 [20]
上海药物研究所 [15]
过程工程研究所 [6]
昆明植物研究所 [5]
生态环境研究中心 [4]
新疆理化技术研究所 [3]
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期刊论文 [55]
学位论文 [3]
会议论文 [1]
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2019 [3]
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2017 [4]
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物理化学 [5]
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SepPCNET: Deeping Learning on a 3D Surface Electrostatic Potential Point Cloud for Enhanced Toxicity Classification and Its Application to Suspected Environmental Estrogens
期刊论文
OAI收割
ENVIRONMENTAL SCIENCE & TECHNOLOGY, 2021, 卷号: 55, 期号: 14, 页码: 9958-9967
作者:
Wang, Liguo
;
Zhao, Lu
;
Liu, Xian
;
Fu, Jianjie
;
Zhang, Aiqian
  |  
收藏
  |  
浏览/下载:11/0
  |  
提交时间:2021/12/22
deep learning
3D molecular surface electrostatic potential point cloud
chemical toxicity classification
model visualization
data imbalance
estrogen receptor agonist activity
Molecular modeling studies of [4-(3H-benzoimidazol-5-yl)-pyrimidin-2-yl]-amine-based CDK4 inhibitors
期刊论文
OAI收割
FUTURE MEDICINAL CHEMISTRY, 2021, 卷号: 13, 期号: 16, 页码: 1317-1339
作者:
Lv, Han
;
Du, Yongli
;
Sheng, Xiehuang
;
Gao, Zhipei
;
Shen, Jingkang
  |  
收藏
  |  
浏览/下载:11/0
  |  
提交时间:2024/03/21
abemaciclib
CDK4
CoMFA
CoMSIA
MD simulation
3D-QSAR
基于分子结构深度学习的化学品雌激素受体激活活性预测
学位论文
OAI收割
北京: 中国科学院大学;中国科学院生态环境研究中心, 2021
作者:
王理国
  |  
收藏
  |  
浏览/下载:13/0
  |  
提交时间:2022/06/20
雌激素受体激活活性,定量构效关系,深度学习,分子 Smiles 编码,三维分子表面静电势点云
estrogen Receptor Agonist Activity, Quantitative structure-Activity Relationship, Deep Learning, Molecular Smiles String, Three-dimensional Molecular Surface Electrostatic Potential Point Cloud.
Cytotoxic Trichothecene Macrolides Produced by the Endophytic Myrothecium roridum
期刊论文
OAI收割
JOURNAL OF NATURAL PRODUCTS, 2019, 卷号: 82, 期号: 6, 页码: 1503-1509
作者:
Shen, Li
;
Ai, Chun-Zhi
;
Song, Yong-Chun
;
Wang, Feng-Wu
;
Jiao, Rui-Hua
  |  
收藏
  |  
浏览/下载:59/0
  |  
提交时间:2019/12/02
Identification of potential AMPK activator by pharmacophore modeling, molecular docking and QSAR study
期刊论文
OAI收割
COMPUTATIONAL BIOLOGY AND CHEMISTRY, 2019, 卷号: 79, 页码: 165-176
作者:
Li, Yingying
;
Peng, Jiale
;
Li, Penghua
;
Du, Haibo
;
Li, Yaping
  |  
收藏
  |  
浏览/下载:63/0
  |  
提交时间:2019/07/29
Pharmacophore modeling
Molecular docking
Quantitative structure activity relationship (QSAR)
Molecular dynamics
AMPK
Activator
Pharmacophore-based drug design for the identification of novel butyrylcholinesterase inhibitors against Alzheimer's disease
期刊论文
OAI收割
PHYTOMEDICINE, 2019, 卷号: 54, 期号: 2, 页码: 278-290
作者:
Jiang, YY (Jiang, Yingying)[ 2 ]
;
Gao, HW (Gao, Hongwei)[ 1,2 ]
  |  
收藏
  |  
浏览/下载:46/0
  |  
提交时间:2019/03/19
Alzheimer's disease (AD)
Butyrylcholinesterase (BChE)
Flavonoids
Pharmacophore models
Molecular docking
De novo evolution
Pharmacophore-based drug design for potential AChE inhibitors from Traditional Chinese Medicine Database
期刊论文
OAI收割
BIOORGANIC CHEMISTRY, 2018, 卷号: 76, 期号: 2, 页码: 400-414
作者:
Jiang, YY (Jiang, Yingying)
;
Gao, HW (Gao, Hongwei)
;
Gao, HW
  |  
收藏
  |  
浏览/下载:32/0
  |  
提交时间:2018/03/14
Ad
Ache
Flavonoids
Tcm
Pharmacophore Models
Docking
Predicting tyrosinase inhibition by 3D QSAR pharmacophore models and designing potential tyrosinase inhibitors from Traditional Chinese medicine database
期刊论文
OAI收割
PHYTOMEDICINE, 2018, 卷号: 38, 期号: 1, 页码: 145-157
作者:
Gao, HW (Gao, Hongwei)
  |  
收藏
  |  
浏览/下载:29/0
  |  
提交时间:2018/03/05
Tyrosinase
Inhibitors
Tcm
Pharmacophore Models
Docking
Virtual screening of B-Raf kinase inhibitors: A combination of pharmacophore modelling, molecular docking, 3D-QSAR model and binding free energy calculation studies
期刊论文
OAI收割
COMPUTATIONAL BIOLOGY AND CHEMISTRY, 2017, 卷号: 70, 页码: 186-190
作者:
Zhang, Wen
;
Qiu, Kai-Xiong
;
Yu, Fang
;
Xie, Xiao-Guang
;
Zhang, Shu-Qun
  |  
收藏
  |  
浏览/下载:24/0
  |  
提交时间:2017/12/11
B-raf Kinase Inhibitors
Virtual Screening
Pharmacophore
Molecular Docking
3d Qsar
Binding Free Energy Calculation
Comparative QSAR studies using HQSAR, CoMFA, and CoMSIA methods on cyclic sulfone hydroxyethylamines as BACE1 inhibitors
期刊论文
OAI收割
COMPUTATIONAL BIOLOGY AND CHEMISTRY, 2017, 卷号: 67, 期号: 1, 页码: 38-47
作者:
Zhang, Shuqun
;
Lin, Zichun
;
Pu, Yinglan
;
Zhang, Yunqin
;
Zhang, Li
收藏
  |  
浏览/下载:26/0
  |  
提交时间:2017/05/19
BACE1
AD
HQSAR
CoMFA
CoMSIA