相关参考文献
注意：仅列出部分参考文献，下载原文获取全部文献信息。Application of Machine Learning Techniques to Predict Binding Affinity for Drug Targets: A Study of Cyclin-Dependent Kinase 2
Gabriela Bitencourt-Ferreira et al.
CURRENT MEDICINAL CHEMISTRY (2021)
Taba: A Tool to Analyze the Binding Affinity
Amauri Duarte da Silva et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2020)
Evaluating explorative prediction power of machine learning algorithms for materials discovery using k-fold forward cross-validation
Zheng Xiong et al.
COMPUTATIONAL MATERIALS SCIENCE (2020)
Combination of least absolute shrinkage and selection operator with Bayesian Regularization artificial neural network (LASSO-BR-ANN) for QSAR studies using functional group and molecular docking mixed descriptors
Zeinab Mozafari et al.
CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS (2020)
Virtual Screening of the Multi-pathway and Multi-gene Regulatory Molecular Mechanism of Dachengqi Decoction in the Treatment of Stroke Based on Network Pharmacology
Lishan Pei et al.
COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING (2020)
Quantitative Structure-Activity Relationship (QSAR) Studies for the Inhibition of MAOs
Muthusamy Ramesh et al.
COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING (2020)
A QSAR model for predicting antidiabetic activity of dipeptidyl peptidase-IV inhibitors by enhanced binary gravitational search algorithm
A. M. Al-Fakih et al.
SAR AND QSAR IN ENVIRONMENTAL RESEARCH (2019)
The Role of DPP-4 Inhibitors in the Treatment Algorithm of Type 2 Diabetes Mellitus: When to Select, What to Expect
Konstantinos Makrilakis
INTERNATIONAL JOURNAL OF ENVIRONMENTAL RESEARCH AND PUBLIC HEALTH (2019)
Clinical Use of DPP-4 Inhibitors
Baptist Gallwitz
FRONTIERS IN ENDOCRINOLOGY (2019)
Ten years of experience with DPP-4 inhibitors for the treatment of type 2 diabetes mellitus
Giorgio Sesti et al.
ACTA DIABETOLOGICA (2019)
A Random Forest Model to Predict the Activity of a Large Set of Soluble Epoxide Hydrolase Inhibitors Solely Based on a Set of Simple Fragmental Descriptors
Jamal Shamsara
COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING (2019)
PubChem 2019 update: improved access to chemical data
Sunghwan Kim et al.
NUCLEIC ACIDS RESEARCH (2019)
Updates on Managing Type 2 Diabetes Mellitus with Natural Products: Towards Antidiabetic Drug Development
Fahmida Alam et al.
CURRENT MEDICINAL CHEMISTRY (2018)
Prediction of Drug-plasma Protein Binding using Artificial Intelligence Based Algorithms
Rajnish Kumar et al.
COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING (2018)
Antidiabetics: Structural Diversity of Molecules with a Common Aim
Jelena B. Popovic-Djordjevic et al.
CURRENT MEDICINAL CHEMISTRY (2018)
Metallopharmaceuticals in Therapy - A New Horizon for Scientific Research
Agnieszka Chylewska et al.
CURRENT MEDICINAL CHEMISTRY (2018)
Activity and selectivity cliffs for DPP-IV inhibitors: Lessons we can learn from SAR studies and their application to virtual screening
Maria Jose Ojeda-Montes et al.
MEDICINAL RESEARCH REVIEWS (2018)
Structures and mechanism of dipeptidyl peptidases 8 and 9, important players in cellular homeostasis and cancer
Breyan Ross et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2018)
An automated framework for QSAR model building
Samina Kausar et al.
JOURNAL OF CHEMINFORMATICS (2018)
Computational QSAR model combined molecular descriptors and fingerprints to predict HDAC1 inhibitors
Jingsheng Shi et al.
M S-MEDECINE SCIENCES (2018)
QSAR-Based Virtual Screening: Advances and Applications in Drug Discovery
Bruno J. Neves et al.
FRONTIERS IN PHARMACOLOGY (2018)
The ChEMBL database in 2017
Anna Gaulton et al.
NUCLEIC ACIDS RESEARCH (2017)
Predicting DPP-IV inhibitors with machine learning approaches
Jie Cai et al.
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2017)
QSAR study of dipeptidyl peptidase-4 inhibitors based on the Monte Carlo method
Dusan Sokolovic et al.
MEDICINAL CHEMISTRY RESEARCH (2017)
QSAR models for predicting the bioactivity of Polo-like Kinase 1 inhibitors
Yue Kong et al.
CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS (2017)
PubChem Substance and Compound databases
Sunghwan Kim et al.
NUCLEIC ACIDS RESEARCH (2016)
Descriptors and their selection methods in QSAR analysis: paradigm for drug design
Danishuddin et al.
DRUG DISCOVERY TODAY (2016)
Trelagliptin (SYR-472, Zafatek), Novel Once-Weekly Treatment for Type 2 Diabetes, Inhibits Dipeptidyl Peptidase-4 (DPP-4) via a Non-Covalent Mechanism
Charles E. Grimshaw et al.
PLOS ONE (2016)
ChEMBL web services: streamlining access to drug discovery data and utilities
Mark Davies et al.
NUCLEIC ACIDS RESEARCH (2015)
Establishment of a dipeptidyl peptidases (DPP) 8/9 expressing cellmodel for evaluating the selectivity of DPP4 inhibitors
Yi Huan et al.
JOURNAL OF PHARMACOLOGICAL AND TOXICOLOGICAL METHODS (2015)
Recent approaches to medicinal chemistry and therapeutic potential of dipeptidyl peptidase-4 (DPP-4) inhibitors
Bhumika D. Patel et al.
EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY (2014)
Nitric Oxide Synthase Inhibitors That Interact with Both Heme Propionate and Tetrahydrobiopterin Show High Isoform Selectivity
Soosung Kang et al.
JOURNAL OF MEDICINAL CHEMISTRY (2014)
QSAR Modeling: Where Have You Been? Where Are You Going To?
Artem Cherkasov et al.
JOURNAL OF MEDICINAL CHEMISTRY (2014)
Omarigliptin (MK-3102): A Novel Long-Acting DPP-4 Inhibitor for Once-Weekly Treatment of Type 2 Diabetes
Tesfaye Biftu et al.
JOURNAL OF MEDICINAL CHEMISTRY (2014)
KNIME-CDK: Workflow-driven cheminformatics
Stephan Beisken et al.
BMC BIOINFORMATICS (2013)
Drug Discovery Applications for KNIME: An Open Source Data Mining Platform
Michael P. Mazanetz et al.
CURRENT TOPICS IN MEDICINAL CHEMISTRY (2013)
QSAR studies on pyrrolidine amides derivatives as DPP-IV inhibitors for type 2 diabetes
Xiaoyan Yang et al.
MEDICINAL CHEMISTRY RESEARCH (2013)
Predicting the DPP-IV Inhibitory Activity pIC(50) Based on Their Physicochemical Properties
Tianhong Gu et al.
BIOMED RESEARCH INTERNATIONAL (2013)
Directory of Useful Decoys, Enhanced (DUD-E): Better Ligands and Decoys for Better Benchmarking
Michael M. Mysinger et al.
JOURNAL OF MEDICINAL CHEMISTRY (2012)
Molecular Fingerprint-Based Artificial Neural Networks QSAR for Ligand Biological Activity Predictions
Kyaw-Zeyar Myint et al.
MOLECULAR PHARMACEUTICS (2012)
ChEMBL: a large-scale bioactivity database for drug discovery
Anna Gaulton et al.
NUCLEIC ACIDS RESEARCH (2012)
Principles of early drug discovery
J. P. Hughes et al.
BRITISH JOURNAL OF PHARMACOLOGY (2011)
Discovery of carmegliptin: A potent and long-acting dipeptidyl peptidase IV inhibitor for the treatment of type 2 diabetes
Patrizio Mattei et al.
BIOORGANIC & MEDICINAL CHEMISTRY LETTERS (2010)
Medicinal chemistry approaches to the inhibition of dipeptidyl peptidase-4 for the treatment of type 2 diabetes
Shrikanth H. Havale et al.
BIOORGANIC & MEDICINAL CHEMISTRY (2009)
Docking-based 3D-QSAR study for selectivity of DPP4 DPP8, and DPP9 inhibitors
Nam Sook Kang et al.
BIOORGANIC & MEDICINAL CHEMISTRY LETTERS (2007)
Discovery of alogliptin: A potent, selective, bioavailable, and efficacious inhibitor of dipeptidyl peptidase IV
Jun Feng et al.
JOURNAL OF MEDICINAL CHEMISTRY (2007)
Do structurally similar molecules have similar biological activity?
YC Martin et al.
JOURNAL OF MEDICINAL CHEMISTRY (2002)
Beware of q(2)!
A Golbraikh et al.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING (2002)
The Protein Data Bank
HM Berman et al.
NUCLEIC ACIDS RESEARCH (2000)
分享论文
