Molecular Informatics
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Technique of Augmenting Molecular Graph Data by Perturbating Hidden Features

2022 ◽  
Author(s):  
Takahiro Inoue ◽  
Kenichi Tanaka ◽  
Kimito Funatsu
Keyword(s):  
Molecular Graph ◽  
Graph Data

An AI‐based prediction model for drug‐drug interactions in osteoporosis and Paget’s diseases from SMILES

2022 ◽  
Author(s):  
Truong Nguyen Khanh Hung ◽  
Nguyen Quoc Khanh Le ◽  
Ngoc Hoang Le ◽  
Le Van Tuan ◽  
Thuan Phuoc Nguyen ◽  
...  
Keyword(s):  
Prediction Model ◽  
Drug Interactions

Exploration of the chemical space of DNA‐encoded libraries

2022 ◽  
Author(s):  
Regina PIKALYOVA ◽  
Yuliana Zabolotna ◽  
Dmitriy Volochnyuk ◽  
Dragos Horvath ◽  
Marcous Gilles ◽  
...  
Keyword(s):  
Chemical Space

Network‐Based Approaches for Drug Repositioning

2021 ◽  
pp. 2100200
Author(s):  
Tao Song ◽  
Gan Wang ◽  
Mao Ding ◽  
Alfonso Rodriguez‐Paton ◽  
Xun Wang ◽  
...  
Keyword(s):  
Drug Repositioning

Chemical reactivity prediction: current methods and different application areas

2021 ◽  
Author(s):  
Peter Ertl ◽  
Gregori Gerebtzoff ◽  
Richard A. Lewis ◽  
Hagen Muenkler ◽  
Nadine Schneider ◽  
...  
Keyword(s):  
Chemical Reactivity

scholarly journals Pharmacophore‐guided Virtual Screening to Identify New β3‐Adrenergic Receptor Agonists

2021 ◽  
Author(s):  
Navista Sri Octa Ujiantari ◽  
Seungmin Ham ◽  
Chisae Nagiri ◽  
Wataru Shihoya ◽  
Osamu Nureki ◽  
...  
Keyword(s):  
Virtual Screening ◽  
Adrenergic Receptor ◽  
Receptor Agonists

scholarly journals Chemoinformatic Characterization of Synthetic Screening Libraries Focused on Epigenetic Targets

2021 ◽  
pp. 2100285
Author(s):  
E. Alexis Flores‐Padilla ◽  
K. Eurídice Juárez‐Mercado ◽  
José J. Naveja ◽  
Taewon D. Kim ◽  
Ramón Alain Miranda‐Quintana ◽  
...  
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