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Comparative studies of AlphaFold, RoseTTAFold and Modeller: a case study involving the use of G-protein-coupled receptors

Briefings in bioinformatics, 2022-09, Vol.23 (5)

2022

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Ensemble modeling with machine learning and deep learning to provide interpretable generalized rules for classifying CNS drugs with high prediction power

Briefings in bioinformatics, 2022-01, Vol.23 (1)

2022

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Advances in the prediction of mouse liver microsomal studies: From machine learning to deep learning

Wiley interdisciplinary reviews. Computational molecular science, 2021-01, Vol.11 (1), p.e1479-n/a

2021

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Mutagenicity in a Molecule: Identification of Core Structural Features of Mutagenicity Using a Scaffold Analysis

PloS one, 2016-02, Vol.11 (2), p.e0148900

2016

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Human Breathomics Database

Database : the journal of biological databases and curation, 2020, Vol.2020

2020

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Rule-Based Prediction Models of Cytochrome P450 Inhibition

Journal of chemical information and modeling, 2015-07, Vol.55 (7), p.1426-1434

2015

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Taiwan Controlled Substances Database

Journal of the Formosan Medical Association, 2022-12, Vol.121 (12), p.2649-2652

2022

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Current development of integrated web servers for preclinical safety and pharmacokinetics assessments in drug development

Briefings in bioinformatics, 2021-05, Vol.22 (3)

2021

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In Silico Binary Classification QSAR Models Based on 4D-Fingerprints and MOE Descriptors for Prediction of hERG Blockage

Journal of chemical information and modeling, 2010-07, Vol.50 (7), p.1304-1318

2010

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Predictive Toxicology Modeling: Protocols for Exploring hERG Classification and Tetrahymena pyriformis End Point Predictions

Journal of chemical information and modeling, 2012-06, Vol.52 (6), p.1660-1673

2012

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An efficient computer-aided structural elucidation strategy for mixtures using an iterative dynamic programming algorithm

Journal of cheminformatics, 2017-11, Vol.9 (1), p.57-15, Article 57

2017

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G.A.M.E.: GPU-accelerated mixture elucidator

Journal of cheminformatics, 2017-09, Vol.9 (1), p.50-50, Article 50

2017

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Pharmacokinetic Analysis of Four Bioactive Iridoid and Secoiridoid Glycoside Components of Radix Gentianae Macrophyllae and Their Synergistic Excretion by HPLC-DAD Combined with Second-Order Calibration

Natural products and bioprospecting, 2017-12, Vol.7 (6), p.445-459

2017

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CypRules: a rule-based P450 inhibition prediction server

Bioinformatics, 2015-06, Vol.31 (11), p.1869-1871

2015

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Dependence of QSAR Models on the Selection of Trial Descriptor Sets: A Demonstration Using Nanotoxicity Endpoints of Decorated Nanotubes

Journal of chemical information and modeling, 2013-01, Vol.53 (1), p.142-158

2013

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NP-StructurePredictor: Prediction of Unknown Natural Products in Plant Mixtures

Journal of chemical information and modeling, 2017-12, Vol.57 (12), p.3138-3148

2017

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A Comprehensive Support Vector Machine Binary hERG Classification Model Based on Extensive but Biased End Point hERG Data Sets

Chemical research in toxicology, 2011-06, Vol.24 (6), p.934-949

2011

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Synthesis and inhibitory effects of novel pyrimido-pyrrolo-quinoxalinedione analogues targeting nucleoproteins of influenza A virus H1N1

European journal of medicinal chemistry, 2015-09, Vol.102, p.477-486

2015

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Rule-Based Classification Models of Molecular Autofluorescence

Journal of chemical information and modeling, 2015-02, Vol.55 (2), p.434-445

2015

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Exploring possible mechanisms of action for the nanotoxicity and protein binding of decorated nanotubes: interpretation of physicochemical properties from optimal QSAR models

Toxicology and applied pharmacology, 2015-10, Vol.288 (1), p.52-62

2015

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REMUS: a tool for identification of unique peptide segments as epitopes

Nucleic acids research, 2006-07, Vol.34 (Web Server issue), p.W198

2006

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A reinforced merging methodology for mapping unique peptide motifs in members of protein families

BMC bioinformatics, 2006-01, Vol.7 (1), p.38-38, Article 38

2006

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Template-Based de Novo Design for Type II Kinase Inhibitors and Its Extended Application to Acetylcholinesterase Inhibitors

Molecules (Basel, Switzerland), 2013-11, Vol.18 (11), p.13487-13509

2013

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Template-based de novo design for type II kinase inhibitors and its extented application to acetylcholinesterase inhibitors

Molecules (Basel, Switzerland), 2013-10, Vol.18 (11), p.13487-13509

2013

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PanGPCR: predictions for multiple targets, repurposing and side effects

Bioinformatics, 2021-05, Vol.37 (8), p.1184-1186

2021

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Comparative studies of AlphaFold, RoseTTAFold and Modeller: a case study involving the use of G-protein-coupled receptors

Ensemble modeling with machine learning and deep learning to provide interpretable generalized rules for classifying CNS drugs with high prediction power

Advances in the prediction of mouse liver microsomal studies: From machine learning to deep learning

Mutagenicity in a Molecule: Identification of Core Structural Features of Mutagenicity Using a Scaffold Analysis

Human Breathomics Database

Rule-Based Prediction Models of Cytochrome P450 Inhibition

Taiwan Controlled Substances Database

Current development of integrated web servers for preclinical safety and pharmacokinetics assessments in drug development

In Silico Binary Classification QSAR Models Based on 4D-Fingerprints and MOE Descriptors for Prediction of hERG Blockage

Predictive Toxicology Modeling: Protocols for Exploring hERG Classification and Tetrahymena pyriformis End Point Predictions

An efficient computer-aided structural elucidation strategy for mixtures using an iterative dynamic programming algorithm

G.A.M.E.: GPU-accelerated mixture elucidator

Pharmacokinetic Analysis of Four Bioactive Iridoid and Secoiridoid Glycoside Components of Radix Gentianae Macrophyllae and Their Synergistic Excretion by HPLC-DAD Combined with Second-Order Calibration

CypRules: a rule-based P450 inhibition prediction server

Dependence of QSAR Models on the Selection of Trial Descriptor Sets: A Demonstration Using Nanotoxicity Endpoints of Decorated Nanotubes

NP-StructurePredictor: Prediction of Unknown Natural Products in Plant Mixtures

A Comprehensive Support Vector Machine Binary hERG Classification Model Based on Extensive but Biased End Point hERG Data Sets

Synthesis and inhibitory effects of novel pyrimido-pyrrolo-quinoxalinedione analogues targeting nucleoproteins of influenza A virus H1N1

Rule-Based Classification Models of Molecular Autofluorescence

Exploring possible mechanisms of action for the nanotoxicity and protein binding of decorated nanotubes: interpretation of physicochemical properties from optimal QSAR models

REMUS: a tool for identification of unique peptide segments as epitopes

A reinforced merging methodology for mapping unique peptide motifs in members of protein families

Template-Based de Novo Design for Type II Kinase Inhibitors and Its Extended Application to Acetylcholinesterase Inhibitors

Template-based de novo design for type II kinase inhibitors and its extented application to acetylcholinesterase inhibitors

PanGPCR: predictions for multiple targets, repurposing and side effects

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