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MolAlign: an algorithm for aligning multiple small molecules

Journal of computer-aided molecular design, 2017-06, Vol.31 (6), p.523-546

Chan, Shek Ling

2017

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Bioisosteric Replacements Extracted from High‐Quality Structures in the Protein Databank

ChemMedChem, 2018-03, Vol.13 (6), p.607-613

2018

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PAPER--Accelerating parallel evaluations of ROCS

Journal of computational chemistry, 2010-01, Vol.31 (1), p.117-132

2010

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Disubstituted pyrimidine-5-carboxamide derivatives as novel HIV-1 NNRTIs: Crystallographic overlay-based molecular design, synthesis, and biological evaluation

European journal of medicinal chemistry, 2023-01, Vol.246, p.114957-114957, Article 114957

2023

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Impact of molecular layer on emergent photovoltaic response in silicon unraveled by photoelectron spectroscopy

Applied surface science, 2021-04, Vol.544, p.148807, Article 148807

2021

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Anhydrous and hydrated [Co(en)2CO3]X salts as predictive guides for crystallization behavior in other systems

Structural chemistry, 2021-02, Vol.32 (1), p.225-234

2021

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Pharmacophore-based virtual screening

Methods in molecular biology (Clifton, N.J.), 2011-01, Vol.672, p.261

Horvath, Dragos

2011

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Probes for narcotic receptor mediated phenomena. 44. Synthesis of an N-substituted 4-hydroxy-5-(3-hydroxyphenyl)morphan with high affinity and selective μ-antagonist activity

European journal of medicinal chemistry, 2012-04, Vol.50, p.44-54

2012

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Potent, orally bioavailable, liver-selective stearoyl-CoA desaturase (SCD) inhibitors

Bioorganic & medicinal chemistry letters, 2009-08, Vol.19 (15), p.4070-4074

2009

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Alignment of three-dimensional molecules using an image recognition algorithm

Journal of molecular graphics & modelling, 2004-10, Vol.23 (2), p.199-209

2004

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Generation of multiple pharmacophore hypotheses using multiobjective optimisation techniques

Journal of computer-aided molecular design, 2004-11, Vol.18 (11), p.665-682

2004

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Chirality index, molecular overlay and biological activity of diastereoisomeric mosquito repellents

Pest management science, 2005-12, Vol.61 (12), p.1193-1201

2005

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Pyridone derivatives as potent and selective VLA-4 integrin antagonists

Bioorganic & medicinal chemistry letters, 2006-04, Vol.16 (8), p.2256-2259

2006

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Molecular shape-selective detection by tin oxide film sensor modified with chemical vapor deposition of molecular-sieving silica overlayer using organic template

Sensors and actuators. B, Chemical, 2007-06, Vol.124 (2), p.398-406

2007

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Predicting Pharmacological and Toxicological Activity of Heterocyclic Compounds Using QSAR and Molecular Modeling

QSAR and Molecular Modeling Studies in Heterocyclic Drugs I, 2006, p.39-80

2006

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Bacteriophage Enumeration and Detection Methods

Frontiers in microbiology, 2020-10, Vol.11, p.594868-594868

2020

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Spheroids Formation on Non‐Adhesive Surfaces by Liquid Overlay Technique: Considerations and Practical Approaches

Biotechnology journal, 2018-01, Vol.13 (1), p.n/a

2018

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EMDA: A Python package for Electron Microscopy Data Analysis

Journal of structural biology, 2022-03, Vol.214 (1), p.107826-107826, Article 107826

2022

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Gas-Phase Fractionation Data-Independent Acquisition Analysis of 3D Cocultured Spheroid Tumor Model Reveals Altered Translational Processes and Signaling Using Proteomics

Journal of proteome research, 2024-08, Vol.23 (8), p.3188-3199

2024

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Radial basis function neural network and overlay sampling uniform design toward polylactic acid molecular weight prediction

Chinese journal of chemical engineering, 2024-08

2024

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Engineering covalently bonded 2D layered materials by self-intercalation

Nature (London), 2020-05, Vol.581 (7807), p.171-177

2020

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Advances in the Development of Shape Similarity Methods and Their Application in Drug Discovery

Frontiers in chemistry, 2018-07, Vol.6, p.315-315

2018

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Study of diffusion characteristics of asphalt-aggregate interface with molecular dynamics simulation

The international journal of pavement engineering, 2021-02, Vol.22 (3), p.319-330

2021

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Molecular overlay-guided design of new CDK2 inhibitor thiazepinopurines: Synthesis, anticancer, and mechanistic investigations

Bioorganic chemistry, 2023-11, Vol.140, p.106789-106789, Article 106789

2023

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Optimization of the formation of embedded multicellular spheroids of MCF-7 cells: How to reliably produce a biomimetic 3D model

Analytical biochemistry, 2016-12, Vol.515, p.47-54

2016

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MolAlign: an algorithm for aligning multiple small molecules

Bioisosteric Replacements Extracted from High‐Quality Structures in the Protein Databank

PAPER--Accelerating parallel evaluations of ROCS

Disubstituted pyrimidine-5-carboxamide derivatives as novel HIV-1 NNRTIs: Crystallographic overlay-based molecular design, synthesis, and biological evaluation

Impact of molecular layer on emergent photovoltaic response in silicon unraveled by photoelectron spectroscopy

Anhydrous and hydrated [Co(en)2CO3]X salts as predictive guides for crystallization behavior in other systems

Pharmacophore-based virtual screening

Probes for narcotic receptor mediated phenomena. 44. Synthesis of an N-substituted 4-hydroxy-5-(3-hydroxyphenyl)morphan with high affinity and selective μ-antagonist activity

Potent, orally bioavailable, liver-selective stearoyl-CoA desaturase (SCD) inhibitors

Alignment of three-dimensional molecules using an image recognition algorithm

Generation of multiple pharmacophore hypotheses using multiobjective optimisation techniques

Chirality index, molecular overlay and biological activity of diastereoisomeric mosquito repellents

Pyridone derivatives as potent and selective VLA-4 integrin antagonists

Molecular shape-selective detection by tin oxide film sensor modified with chemical vapor deposition of molecular-sieving silica overlayer using organic template

Predicting Pharmacological and Toxicological Activity of Heterocyclic Compounds Using QSAR and Molecular Modeling

Bacteriophage Enumeration and Detection Methods

Spheroids Formation on Non‐Adhesive Surfaces by Liquid Overlay Technique: Considerations and Practical Approaches

EMDA: A Python package for Electron Microscopy Data Analysis

Gas-Phase Fractionation Data-Independent Acquisition Analysis of 3D Cocultured Spheroid Tumor Model Reveals Altered Translational Processes and Signaling Using Proteomics

Radial basis function neural network and overlay sampling uniform design toward polylactic acid molecular weight prediction

Engineering covalently bonded 2D layered materials by self-intercalation

Advances in the Development of Shape Similarity Methods and Their Application in Drug Discovery

Study of diffusion characteristics of asphalt-aggregate interface with molecular dynamics simulation

Molecular overlay-guided design of new CDK2 inhibitor thiazepinopurines: Synthesis, anticancer, and mechanistic investigations

Optimization of the formation of embedded multicellular spheroids of MCF-7 cells: How to reliably produce a biomimetic 3D model

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