Tingjun Hou

发表

ADME evaluation in drug discovery

Tingjun Hou, Xiaojie Xu, 2002, Journal of molecular modeling.

Structure – ADME relationship : still a long way to go ?

Junmei Wang, Junmei Wang, Tingjun Hou, 2008 .

Recent Advances in Free Energy Calculations with a Combination of Molecular Mechanics and Continuum Models

Xiaojie Xu, Junmei Wang, Junmei Wang, 2006 .

Automated docking of peptides and proteins by genetic algorithm

Lirong Chen, Junmei Wang, Tingjun Hou, 1999 .

Prediction of Human Clearance Based on Animal Data and Molecular Properties

W. Liu, Shaoyong Lu, Wenkang Huang, 2015, Chemical biology & drug design.

Characterization of domain-peptide interaction interface: a case study on the amphiphysin-1 SH3 domain.

D. Case, Wei Wang, Tingjun Hou, 2008, Journal of molecular biology.

Recent advances on aqueous solubility prediction.

Junmei Wang, Tingjun Hou, 2011, Combinatorial chemistry & high throughput screening.

Recent development and application of virtual screening in drug discovery: an overview.

Tingjun Hou, Xiaojie Xu, 2004, Current pharmaceutical design.

Automated docking of peptides and proteins by using a genetic algorithm combined with a tabu search.

Tingjun Hou, J. Wang, L. Chen, 1999, Protein engineering.

Proteome-wide Detection of Abl1 SH3-binding Peptides by Integrating Computational Prediction and Peptide Microarray*

Wei Wang, Wei Wang, Tingjun Hou, 2011, Molecular & Cellular Proteomics.

Evaluating the potency of HIV‐1 protease drugs to combat resistance

William A. McLaughlin, Wei Wang, Wei Wang, 2008, Proteins.

Characterization of Domain-Peptide Interaction Interface

Wei Zhang, William A. McLaughlin, Wei Wang, 2009, Molecular & Cellular Proteomics.

Characterization of PDZ domain‐peptide interaction interface based on energetic patterns

Nan Li, Wei Wang, Bo Ding, 2011, Proteins.

Molecular dynamics and free energy studies on the wild-type and double mutant HIV-1 protease complexed with amprenavir and two amprenavir-related inhibitors: mechanism for binding and drug resistance.

Tingjun Hou, Tingjun Hou, R. Yu, 2007, Journal of medicinal chemistry.

Characterization of domain-peptide interaction interface: prediction of SH3 domain-mediated protein-protein interaction network in yeast by generic structure-based models.

Wei Wang, Wei Wang, Youyong Li, 2012, Journal of proteome research.

Structure – ADME relationship: still a long way to go?

Junmei Wang, Tingjun Hou, 2008, Expert opinion on drug metabolism & toxicology.

Recent advances in computational prediction of drug absorption and permeability in drug discovery.

Wei Zhang, Xiaojie Xu, Wei Wang, 2006, Current medicinal chemistry.

The identification of novel cyclic AMP-dependent protein kinase anchoring proteins using bioinformatic filters and peptide arrays.

William A. McLaughlin, Susan S. Taylor, Wei Wang, 2011, Protein engineering, design & selection : PEDS.

Three-dimensional quantitative structure–activity relationship study on paullones as CDK inhibitors using CoMSIA and CoMFA

Xiaojie Xu, Tingjun Hou, Xiaojie Xu, 2001 .

Molecular docking studies of a group of hydroxamate inhibitors with gelatinase-A by molecular dynamics

Tingjun Hou, Xiaojie Xu, Wei Zhang, 2002, J. Comput. Aided Mol. Des..

Binding affinity of hydroxamate inhibitors of matrix metalloproteinase-2

Tingjun Hou, Wei Zhang, Xuebin Qiao, 2004, Journal of molecular modeling.

Theoretical studies on force titration of amino-group-terminated self-assembled monolayers

Xiaojie Xu, Junmei Wang, Hua Zhang, 1998 .

Application of genetic algorithm to the QSAR research of pyrrolobenzothiazepinones and pyrrolobenzoxazepinones-novel and specific non-nucleoside HIV-1 reverse transcription inhibitors

Junmei Wang, Youyong Li, Junmei Wang, 1998 .

Automated docking of Sch68631 with HCV NS3 protease

Lirong Chen, Tingjun Hou, Xiaojie Xu, 2002 .

Calculation of the Maxwell stress tensor and the Poisson-Boltzmann force on a solvated molecular surface using hypersingular boundary integrals.

Benzhuo Lu, Xiaolin Cheng, J Andrew McCammon, 2005, The Journal of chemical physics.

Drug and Drug Candidate Building Block Analysis

Tingjun Hou, Junmei Wang, Junmei Wang, 2010, J. Chem. Inf. Model..

Investigation on photophysical properties of a substituted 3H-indole-modified β-cyclodextrin I. Conformation in water and recognition mechanism as a chemosensor

Tingjun Hou, Xiaojie Xu, K. Xia, 2006 .

Photophysical Studies on the Mono- and Dichromophoric Hemicyanine Dyes I. Photoelectric Conversion from the Dye Modified ITO Electrodes

Fuyou Li, Tingjun Hou, Xiaojie Xu, 2002 .

Assessing the performance of the molecular mechanics/Poisson Boltzmann surface area and molecular mechanics/generalized Born surface area methods. II. The accuracy of ranking poses generated from docking

Tingjun Hou, Youyong Li, Junmei Wang, 2011, J. Comput. Chem..

Assessing the Performance of the MM/PBSA and MM/GBSA Methods. 1. The Accuracy of Binding Free Energy Calculations Based on Molecular Dynamics Simulations

Tingjun Hou, Youyong Li, Junmei Wang, 2011, J. Chem. Inf. Model..

ADME Evaluation in Drug Discovery. 5. Correlation of Caco-2 Permeation with Simple Molecular Properties

Tingjun Hou, Xiaojie Xu, Wei Zhang, 2004, J. Chem. Inf. Model..

Three-dimensional quantitative structure–activity relationship analyses of a series of cinnamamides

Xiaojie Xu, Tingjun Hou, Xiaojie Xu, 2001 .

On the detection of functionally coherent groups of protein domains with an extension to protein annotation

Ken Chen, Tingjun Hou, Wei Wang, 2007, BMC Bioinformatics.

1. Applications of genetic algorithms to the prediction of blood-brain partitioning of a large set of drugs

Xiaojie Xu, Tingjun Hou, Xiaojie Xu, 2002 .

Prediction of binding sites of peptide recognition domains: an application on Grb2 and SAP SH2 domains.

William A. McLaughlin, Wei Wang, Wei Wang, 2006, Journal of molecular biology.

Fast approaches for molecular polarizability calculations.

Xiang-Qun Xie, Xiaojie Xu, Junmei Wang, 2007, The journal of physical chemistry. A.

Computational Analysis and Prediction of the Binding Motif and Protein Interacting Partners of the Abl SH3 Domain

Ken Chen, Tingjun Hou, Benzhuo Lu, 2006, PLoS Comput. Biol..

Development of polarizable models for molecular mechanical calculations I: parameterization of atomic polarizability.

Jie Li, Ray Luo, Piotr Cieplak, 2011, The journal of physical chemistry. B.

Binding Affinities for a Series of Selective Inhibitors of Gelatinase-A Using Molecular Dynamics with a Linear Interaction Energy Approach

Xiaojie Xu, Tingjun Hou, Xiaojie Xu, 2001 .

Application of molecular dynamics simulations in molecular property prediction II: Diffusion coefficient

Tingjun Hou, Junmei Wang, Junmei Wang, 2011, J. Comput. Chem..

A new molecular simulation software package--Peking University Drug Design System (PKUDDS) for structure-based drug design.

T Hou, X Xu, Tingjun Hou, 2001, Journal of molecular graphics & modelling.

ADME Evaluation in Drug Discovery, 7. Prediction of Oral Absorption by Correlation and Classification

Tingjun Hou, Junmei Wang, Xiaojie Xu, 2007, J. Chem. Inf. Model..

Develop and Test a Solvent Accessible Surface Area-Based Model in Conformational Entropy Calculations

Tingjun Hou, Junmei Wang, Junmei Wang, 2012, J. Chem. Inf. Model..

Structure-Based Design of Peptides against G3BP with Cytotoxicity on Tumor Cells

Wei Cui, Quan Chen, Jianhua Chen, 2010, J. Chem. Inf. Model..

Predicting drug resistance of the HIV‐1 protease using molecular interaction energy components

Wei Zhang, Wei Wang, Wei Wang, 2009, Proteins.

Detecting and understanding combinatorial mutation patterns responsible for HIV drug resistance

Jing Zhang, Jun S Liu, Wei Wang, 2010, Proceedings of the National Academy of Sciences.

Systematic Investigation on Interactions for HIV Drug Resistance and Cross-Resistance among Protease Inhibitors

Xiao Yang, Wei Wang, Jun S. Liu, 2012 .

A 3D Structure Database of Components from Chinese Traditional Medicinal Herbs

Tingjun Hou, Xiaojie Xu, Wei Zhang, 2002, J. Chem. Inf. Comput. Sci..

ADME Evaluation in Drug Discovery. 4. Prediction of Aqueous Solubility Based on Atom Contribution Approach

Tingjun Hou, Xiaojie Xu, Wei Zhang, 2004, J. Chem. Inf. Model..

Recent developments of in silico predictions of intestinal absorption and oral bioavailability.

Tingjun Hou, Youyong Li, Junmei Wang, 2009, Combinatorial chemistry & high throughput screening.

ADME Evaluation in Drug Discovery, 6. Can Oral Bioavailability in Humans Be Effectively Predicted by Simple Molecular Property-Based Rules?

Tingjun Hou, Junmei Wang, Xiaojie Xu, 2007, J. Chem. Inf. Model..

Derivation of a Retinoid X Receptor Scaffold from Peroxisome Proliferator‐Activated Receptor γ Ligand 1‐Di(1H‐indol‐3‐yl)methyl‐4‐trifluoromethylbenzene

Li Ping Xu, M. Sanner, John Calvin Reed, 2009, ChemMedChem.

Aqueous Solubility Prediction Based on Weighted Atom Type Counts and Solvent Accessible Surface Areas

Tingjun Hou, Junmei Wang, Xiaojie Xu, 2009, J. Chem. Inf. Model..

The adsorption of a series of aromatics in ITQ-1: grand canonical Monte Carlo simulations

Tingjun Hou, Xiaojie Xu, Lili Zhu, 2001 .

ADME Evaluation in Drug Discovery. Part 8. The Prediction of Human Intestinal Absorption by a Support Vector Machine.

Youyong Li, Junmei Wang, Tingjun Hou, 2008 .

ADME Evaluation in Drug Discovery, 8. The Prediction of Human Intestinal Absorption by a Support Vector Machine

Tingjun Hou, Youyong Li, Junmei Wang, 2007, J. Chem. Inf. Model..

Mapping the Binding Site of a Large Set of Quinazoline Type EGF-R Inhibitors Using Molecular Field Analyses and Molecular Docking Studies

Tingjun Hou, Lili Zhu, Xiaojie Xu, 2003, J. Chem. Inf. Comput. Sci..

Development of Reliable Aqueous Solubility Models and Their Application in Druglike Analysis

Tingjun Hou, Junmei Wang, George Krudy, 2007, J. Chem. Inf. Model..

Prediction of binding affinities between the human amphiphysin-1 SH3 domain and its peptide ligands using homology modeling, molecular dynamics and molecular field analysis.

Ken Chen, Benzhuo Lu, William A. McLaughlin, 2005, Journal of proteome research.

Chapter 5 Recent Advances on in silico ADME Modeling

Junmei Wang, Junmei Wang, Tingjun Hou, 2009 .

Allosite: a method for predicting allosteric sites

Yu Luo, Yanlong Zhao, Tingjun Hou, 2013, Bioinform..

ADME Evaluation in Drug Discovery. 3. Modeling Blood-Brain Barrier Partitioning Using Simple Molecular Descriptors

Tingjun Hou, Xiaojie Xu, Tingjun Hou, 2003, J. Chem. Inf. Comput. Sci..

Unraveling the Allosteric Inhibition Mechanism of PTP1B by Free Energy Calculation Based on Umbrella Sampling

Wei Cui, Tingjun Hou, Lingling Geng, 2013, J. Chem. Inf. Model..

Frontiers in Medicinal Chemistry

S. A. Hutchinson, H. Wolfson, R. Nussinov, 2016 .

Adsorption and Diffusion of Benzene in ITQ-1 Type Zeolite: Grand Canonical Monte Carlo and Molecular Dynamics Simulation Study

Tingjun Hou, Andrew Zhu, X. -. Xu, 2000 .

Using Hierarchical Virtual Screening To Combat Drug Resistance of the HIV-1 Protease

Bo Ding, Tingjun Hou, Nan Li, 2015, J. Chem. Inf. Model..

Predictions of Binding of a Diverse Set of Ligands to Gelatinase-A by a Combination of Molecular Dynamics and Continuum Solvent Models

Xiaojie Xu, SenLi Guo, Tingjun Hou, 2002 .

ADME Evaluation in Drug Discovery. 3. Modeling Blood-Brain Barrier Partitioning Using Simple Molecular Descriptors [J. Chem. Inf. Comput. Sci. 43, 2137-2152 (2003)]

Tingjun Hou, Xiaojie Xu, Tingjun Hou, 2004, J. Chem. Inf. Model..

Empirical Aqueous Solvation Models Based on Accessible Surface Areas with Implicit Electrostatics

Xiaojie Xu, Xuebin Qiao, Tingjun Hou, 2002 .

Structural Bioinformatics Prediction of Peptides Binding to the Pka Riiα Subunit Using a Hierarchical Strategy

Tingjun Hou, Youyong Li, Wei Wang, 2022 .

Computer-Aided modeling of biochemical systems

Wei Wang, Tingjun Hou, Jun S Liu, 2013 .

Detecting and understanding combinatorial mutation patterns responsible for HIV drug resistance

Tingjun Hou, Wen Wang, Jing Zhang, 2010, Proceedings of the National Academy of Sciences of the United States of America.

A comparison of three heuristic algorithms for molecular docking

Tingjun Hou, Lirong Chen, Xiaojie Xu, 2002 .

Systematic Investigation on Interactions for HIV Drug Resistance and Cross-Resistance among Protease Inhibitors

X. Yang, Tingjun Hou, Wei Wang, 2012 .

Detecting and understanding combinatorial mutation patterns responsible for HIV drug resistance

Tingjun Hou, Wen Wang, Jing Zhang, 2010, Proceedings of the National Academy of Sciences.

Conformational analysis of peptides using Monte Carlo simulations combined with the genetic algorithm

Tingjun Hou, Xiaojie Xu, Junmei Wang, 1999 .

3D QSAR Analyses of Novel Tyrosine Kinase Inhibitors Based on Pharmacophore Alignment

Tingjun Hou, Lili Zhu, Xiaojie Xu, 2001, J. Chem. Inf. Comput. Sci..

Application of Molecular Dynamics Simulations in Molecular Property Prediction I: Density and Heat of Vaporization.

Junmei Wang, Junmei Wang, Tingjun Hou, 2011, Journal of chemical theory and computation.

Parameters for the generalized Born model consistent with RESP atomic partial charge assignment protocol

Wei Zhang, Xiaojie Xu, Xuebin Qiao, 2003 .

Proteome-wide Detection of Abl1 SH3-binding Peptides by Integrating Computational Prediction and Peptide Microarray*

Wei Wang, Tingjun Hou, Nan Li, 2011, Molecular & Cellular Proteomics.

Characterization of domain-peptide interaction interface: prediction of SH3 domain-mediated protein-protein interaction network in yeast by generic structure-based models.

Wei Wang, Youyong Li, Tingjun Hou, 2012, Journal of proteome research.

New Born Radii Deriving Method for Generalized Born Model

Tingjun Hou, Xiaojie Xu, Wei Zhang, 2005, J. Chem. Inf. Model..

Cysteine‐independent polymerization of metallothioneins in solutions and in crystals

Tingjun Hou, Xiaojie Xu, R. Bi, 2000, Protein science : a publication of the Protein Society.