JackyLeeHongJian-RefList.txt

@misc{1263,
	title	=	{{Jmol: an open-source Java viewer for chemical structures in 3D}},
	url	=	{http://www.jmol.org/}
}

@misc{1264,
	title	=	{{ChemDoodle Web Components}},
	url	=	{http://web.chemdoodle.com/}
}

@misc{1319,
	title	=	{{GLmol - Molecular Viewer on WebGL/Javascript}},
	url	=	{https://github.com/biochem-fan/GLmol}
}

@article{1084,
	author	=	{Rui M. V. Abreu and Hugo J. C. Froufe and Maria-João R. P. Queiroz and Isabel C. F. R. Ferreira},
	title	=	{{Selective Flexibility of Side-Chain Residues Improves VEGFR-2 Docking Score using AutoDock Vina}},
	journal	=	{Chemical Biology & Drug Design},
	year	=	{2012},
	volume	=	{79},
	number	=	{4},
	pages	=	{530-534}
}

@article{773,
	author	=	{Rui Abreu and Hugo Froufe and Maria Queiroz and Isabel Ferreira},
	title	=	{{MOLA: a bootable, self-configuring system for virtual screening using AutoDock4/Vina on computer clusters}},
	journal	=	{Journal of Cheminformatics},
	year	=	{2010},
	volume	=	{2},
	number	=	{1},
	pages	=	{10}
}

@article{712,
	author	=	{Christopher P. Adams and Van V. Brantner},
	title	=	{{Estimating The Cost Of New Drug Development: Is It Really $802 Million?}},
	journal	=	{Health Affairs},
	year	=	{2006},
	volume	=	{25},
	number	=	{2},
	pages	=	{420-428}
}

@article{377,
	author	=	{Stewart A. Adcock and J. A. McCammon},
	title	=	{{Molecular Dynamics: Survey of Methods for Simulating the Activity of Proteins}},
	journal	=	{Chemical Reviews},
	year	=	{2006},
	volume	=	{106},
	number	=	{5},
	pages	=	{1589-1615}
}

@article{983,
	author	=	{Dimitris K. Agrafiotis and Victor S. Lobanov and Maxim Shemanarev and Dmitrii N. Rassokhin and Sergei Izrailev and Edward P. Jaeger and Simson Alex and Michael Farnum},
	title	=	{{Efficient Substructure Searching of Large Chemical Libraries: The ABCD Chemical Cartridge}},
	journal	=	{Journal of Chemical Information and Modeling},
	year	=	{2011},
	volume	=	{51},
	number	=	{12},
	pages	=	{3113-3130}
}

@article{916,
	author	=	{Harald M. H. G. Albers and Loes J. D. Hendrickx and van Tol, Rob J. P. and Jens Hausmann and Anastassis Perrakis and Huib Ovaa},
	title	=	{{Structure-Based Design of Novel Boronic Acid-Based Inhibitors of Autotaxin}},
	journal	=	{Journal of Medicinal Chemistry},
	year	=	{2011},
	volume	=	{54},
	number	=	{13},
	pages	=	{4619-4626}
}

@article{304,
	author	=	{John S. Albin and Rebecca S. LaRue and Jessalyn A. Weaver and William L. Brown and Keisuke Shindo and Elena Harjes and Hiroshi Matsuo and Reuben S. Harris},
	title	=	{{A Single Amino Acid in Human APOBEC3F Alters Susceptibility to HIV-1 Vif}},
	journal	=	{Journal of Biological Chemistry},
	year	=	{2010},
	volume	=	{285},
	number	=	{52},
	pages	=	{40785-40792}
}

@article{1040,
	author	=	{Jogoth Ali and Patrick Camilleri and Marc B. Brown and Andrew J. Hutt and Stewart B. Kirton},
	title	=	{{Revisiting the General Solubility Equation: In Silico Prediction of Aqueous Solubility Incorporating the Effect of Topographical Polar Surface Area}},
	journal	=	{Journal of Chemical Information and Modeling},
	year	=	{2012},
	volume	=	{52},
	number	=	{2},
	pages	=	{420-428}
}

@article{263,
	author	=	{Minna Allarakhia},
	title	=	{{Developing a framework for understanding and enabling open source drug discovery}},
	journal	=	{Expert Opinion on Drug Discovery},
	year	=	{2010},
	volume	=	{5},
	number	=	{8},
	pages	=	{709-714}
}

@article{93,
	author	=	{Frank H. Allen},
	title	=	{{The Cambridge Structural Database: a quarter of a million crystal structures and rising}},
	journal	=	{Acta Crystallographica Section B},
	year	=	{2002},
	volume	=	{58},
	number	=	{3 Part 1},
	pages	=	{380-388}
}

@article{1317,
	author	=	{Ata Amini and Paul J. Shrimpton and Stephen H. Muggleton and Michael J. E. Sternberg},
	title	=	{{A general approach for developing system-specific functions to score protein?ligand docked complexes using support vector inductive logic programming}},
	journal	=	{Proteins: Structure, Function, and Bioinformatics},
	year	=	{2007},
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	number	=	{4},
	pages	=	{823-831}
}

@article{1143,
	author	=	{Xiaomeng An and Samuel S. Ng and Dan Xie and Yi-Xin Zeng and Johnny Sze and Jide Wang and Yang Chao Chen and Billy K. C. Chow and Gang Lu and Wai Sang Poon and Hsiang-fu Kung and Benjamin C. Y. Wong and Marie Chia-mi Lin},
	title	=	{{Functional characterisation of cell cycle-related kinase (CCRK) in colorectal cancer carcinogenesis}},
	journal	=	{European Journal of Cancer},
	year	=	{2010},
	volume	=	{46},
	number	=	{9},
	pages	=	{1752-1761}
}

@article{705,
	author	=	{Hans-Joachim Anders and Volker Vielhauer},
	title	=	{{Identifying and validating novel targets with in vivo disease models: Guidelines for study design}},
	journal	=	{Drug Discovery Today},
	year	=	{2007},
	volume	=	{12},
	number	=	{11-12},
	pages	=	{446-451}
}

@article{825,
	author	=	{Patrik L. Andersson and Jerker Fick and Stefan Rännar},
	title	=	{{A Multivariate Chemical Similarity Approach to Search for Drugs of Potential Environmental Concern}},
	journal	=	{Journal of Chemical Information and Modeling},
	year	=	{2011},
	volume	=	{51},
	number	=	{8},
	pages	=	{1788-1794}
}

@article{796,
	author	=	{Alexander M. Andrianov},
	title	=	{{Human immunodeficiency virus-1 gp120 V3 loop for anti-acquired immune deficiency syndrome drug discovery: computer-aided approaches to the problem solving}},
	journal	=	{Expert Opinion on Drug Discovery},
	year	=	{2011},
	volume	=	{6},
	number	=	{4},
	pages	=	{419-435}
}

@article{940,
	author	=	{Christos Andronis and Anuj Sharma and Vassilis Virvilis and Spyros Deftereos and Aris Persidis},
	title	=	{{Literature mining, ontologies and information visualization for drug repurposing}},
	journal	=	{Briefings in Bioinformatics},
	year	=	{2011},
	volume	=	{12},
	number	=	{4},
	pages	=	{357-368}
}

@article{1082,
	author	=	{Kerry Andrusiak and Jeff S. Piotrowski and Charles Boone},
	title	=	{{Chemical-genomic profiling: Systematic analysis of the cellular targets of bioactive molecules}},
	journal	=	{Bioorganic & Medicinal Chemistry},
	year	=	{2012},
	volume	=	{20},
	number	=	{6},
	pages	=	{1952-1960}
}

@article{416,
	author	=	{Vladimir Angarica and Abel Perez and Ana Vasconcelos and Julio Collado-Vides and Bruno Contreras-Moreira},
	title	=	{{Prediction of TF target sites based on atomistic models of protein-DNA complexes}},
	journal	=	{BMC Bioinformatics},
	year	=	{2008},
	volume	=	{9},
	number	=	{1},
	pages	=	{436}
}

@article{245,
	author	=	{Masaaki Aoki and Takehiro Yokota and Ikuko Sugiura and Chizuko Sasaki and Tsukasa Hasegawa and Chieko Okumura and Koichi Ishiguro and Toshiyuki Kohno and Shigetoshi Sugio and Takao Matsuzaki},
	title	=	{{Structural insight into nucleotide recognition in tau-protein kinase I/glycogen synthase kinase 3 beta}},
	journal	=	{Acta Crystallographica Section D},
	year	=	{2004},
	volume	=	{60},
	number	=	{3},
	pages	=	{439-446}
}

@article{289,
	author	=	{Arin Apcarian and Anthony L. Cunningham and Russell J. Diefenbach},
	title	=	{{Identification of binding domains in the herpes simplex virus type 1 small capsid protein pUL35 (VP26)}},
	journal	=	{Journal of General Virology},
	year	=	{2010},
	volume	=	{91},
	pages	=	{2663}
}

@article{945,
	author	=	{M. Armstrong and Paul Finn and Garrett Morris and W. Richards},
	title	=	{{Improving the accuracy of ultrafast ligand-based screening: incorporating lipophilicity into ElectroShape as an extra dimension}},
	journal	=	{Journal of Computer-Aided Molecular Design},
	year	=	{2011},
	volume	=	{25},
	number	=	{8},
	pages	=	{785-790}
}

@article{879,
	author	=	{M. Armstrong and Garrett Morris and Paul Finn and Raman Sharma and Loris Moretti and Richard Cooper and W. Richards},
	title	=	{{ElectroShape: fast molecular similarity calculations incorporating shape, chirality and electrostatics}},
	journal	=	{Journal of Computer-Aided Molecular Design},
	year	=	{2010},
	volume	=	{24},
	number	=	{9},
	pages	=	{789-801}
}

@article{402,
	author	=	{Justin Ashworth and David Baker},
	title	=	{{Assessment of the optimization of affinity and specificity at protein-DNA interfaces}},
	journal	=	{Nucleic Acids Research},
	year	=	{2009},
	volume	=	{37},
	number	=	{10},
	pages	=	{e73-e73}
}

@article{995,
	author	=	{Sorin Avram and Liliana M. Pacureanu and Edward Seclaman and Alina Bora and Ludovic Kurunczi},
	title	=	{{PLS-DA - Docking Optimized Combined Energetic Terms (PLSDA-DOCET) Protocol: A Brief Evaluation}},
	journal	=	{Journal of Chemical Information and Modeling},
	year	=	{2011},
	volume	=	{51},
	number	=	{12},
	pages	=	{3169-3179}
}

@article{1268,
	author	=	{Natsumi Baba and Eiichi Akaho},
	title	=	{{VSDK: Virtual screening of small molecules using AutoDock Vina on Windows platform}},
	journal	=	{Bioinformation},
	year	=	{2011},
	volume	=	{6},
	number	=	{10},
	pages	=	{387}
}

@article{632,
	author	=	{Sarolta Bacsa and Ghadah Karasneh and Sandor Dosa and Jian Liu and Tibor Valyi-Nagy and Deepak Shukla},
	title	=	{{Syndecan-1 and syndecan-2 play key roles in herpes simplex virus type-1 infection}},
	journal	=	{Journal of General Virology},
	year	=	{2011},
	volume	=	{92},
	number	=	{4},
	pages	=	{733-743}
}

@article{1167,
	author	=	{Eric J. Baede and Ernest den Bekker and Jan-Willem Boiten and Deborah Cronin and Rob van Gammeren and Jacob de Vlieg},
	title	=	{{Integrated Project Views: Decision Support Platform for Drug Discovery Project Teams}},
	journal	=	{Journal of Chemical Information and Modeling},
	year	=	{2012},
	volume	=	{52},
	number	=	{6},
	pages	=	{1438-1449}
}

@article{1323,
	author	=	{Christopher M. Bailey and Todd J. Sullivan and Pinar Iyidogan and Julian Tirado-Rives and Raymond Chung and Juliana Ruiz-Caro and Ebrahim Mohamed and William Jorgensen and Roger Hunter and Karen S. Anderson},
	title	=	{{Bifunctional Inhibition of Human Immunodeficiency Virus Type 1 Reverse Transcriptase: Mechanism and Proof-of-Concept as a Novel Therapeutic Design Strategy}},
	journal	=	{Journal of Medicinal Chemistry},
	year	=	{2013},
	volume	=	{56},
	number	=	{10},
	pages	=	{3959-3968}
}

@article{1001,
	author	=	{Jürgen Bajorath},
	title	=	{{Computational chemistry in pharmaceutical research: at the crossroads}},
	journal	=	{Journal of Computer-Aided Molecular Design},
	year	=	{2012},
	volume	=	{26},
	number	=	{1},
	pages	=	{11-12}
}

@article{357,
	author	=	{Tala M. Bakheet and Andrew J. Doig},
	title	=	{{Properties and identification of human protein drug targets}},
	journal	=	{Bioinformatics},
	year	=	{2009},
	volume	=	{25},
	number	=	{4},
	pages	=	{451-457}
}

@article{356,
	author	=	{Tala Bakheet and Andrew Doig},
	title	=	{{Properties and identification of antibiotic drug targets}},
	journal	=	{BMC Bioinformatics},
	year	=	{2010},
	volume	=	{11},
	number	=	{1},
	pages	=	{195}
}

@article{1025,
	author	=	{Sentil Balaji and Charles Mcclendon and Rajesh Chowdhary and Jun S. Liu and Jinfeng Zhang},
	title	=	{{IMID: integrated molecular interaction database}},
	journal	=	{Bioinformatics},
	year	=	{2012},
	volume	=	{28},
	number	=	{5},
	pages	=	{747-749}
}

@article{162,
	author	=	{Shridhar Bale and Wesley Brooks and Jeremiah W. Hanes and Arnold M. Mahesan and Wayne C. Guida and Steven E. Ealick},
	title	=	{{Role of the Sulfonium Center in Determining the Ligand Specificity of Human S-Adenosylmethionine Decarboxylase}},
	journal	=	{Biochemistry},
	year	=	{2009},
	volume	=	{48},
	number	=	{27},
	pages	=	{6423-6430}
}

@article{1295,
	author	=	{Pedro J. Ballester},
	title	=	{{Machine Learning Scoring Functions Based on Random Forest and Support Vector Regression}},
	journal	=	{Pattern Recognition in Bioinformatics, Lecture Notes in Computer Science},
	year	=	{2012},
	volume	=	{7632},
	pages	=	{14-25}
}

@article{1281,
	author	=	{Pedro J. Ballester and Martina Mangold and Nigel I. Howard and Richard L. Marchese Robinson and Chris Abell and Jochen Blumberger and John B. O. Mitchell},
	title	=	{{Hierarchical virtual screening for the discovery of new molecular scaffolds in antibacterial hit identification}},
	journal	=	{Journal of The Royal Society Interface},
	year	=	{2012},
	volume	=	{9},
	number	=	{77},
	pages	=	{3196-3207}
}

@article{908,
	author	=	{Pedro J. Ballester and John B. O. Mitchell},
	title	=	{{Comments on “Leave-Cluster-Out Cross-Validation Is Appropriate for Scoring Functions Derived from Diverse Protein Data Sets”: Significance for the Validation of Scoring Functions}},
	journal	=	{Journal of Chemical Information and Modeling},
	year	=	{2011},
	volume	=	{51},
	number	=	{8},
	pages	=	{1739-1741}
}

@article{564,
	author	=	{Pedro J. Ballester and John B. O. Mitchell},
	title	=	{{A machine learning approach to predicting protein-ligand binding affinity with applications to molecular docking}},
	journal	=	{Bioinformatics},
	year	=	{2010},
	volume	=	{26},
	number	=	{9},
	pages	=	{1169-1175}
}

@article{1280,
	author	=	{Pedro J. Ballester and W. Graham Richards},
	title	=	{{Ultrafast shape recognition for similarity search in molecular databases}},
	journal	=	{Proceedings of the Royal Society A: Mathematical, Physical and Engineering Science},
	year	=	{2007},
	volume	=	{463},
	number	=	{2081},
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}

@article{283,
	author	=	{Jan Balzarini and Sandra Liekens and Nicola Solaroli and Kamel El Omari and David K. Stammers and Anna Karlsson},
	title	=	{{Engineering of a Single Conserved Amino Acid Residue of Herpes Simplex Virus Type 1 Thymidine Kinase Allows a Predominant Shift from Pyrimidine to Purine Nucleoside Phosphorylation}},
	journal	=	{Journal of Biological Chemistry},
	year	=	{2006},
	volume	=	{281},
	number	=	{28},
	pages	=	{19273-19279}
}

@article{473,
	author	=	{Sarah Barelier and Julien Pons and Kalle Gehring and Jean-Marc Lancelin and Isabelle Krimm},
	title	=	{{Ligand Specificity in Fragment-Based Drug Design}},
	journal	=	{Journal of Medicinal Chemistry},
	year	=	{2010},
	volume	=	{53},
	number	=	{14},
	pages	=	{5256-5266}
}

@article{580,
	author	=	{Shay Bar-Haim and Ayelet Aharon and Tal Ben-Moshe and Yael Marantz and Hanoch Senderowitz},
	title	=	{{SeleX-CS: A New Consensus Scoring Algorithm for Hit Discovery and Lead Optimization}},
	journal	=	{Journal of Chemical Information and Modeling},
	year	=	{2009},
	volume	=	{49},
	number	=	{3},
	pages	=	{623-633}
}

@article{1008,
	author	=	{Xavier Barril and F. Javier Luque},
	title	=	{{Molecular simulation methods in drug discovery: a prospective outlook}},
	journal	=	{Journal of Computer-Aided Molecular Design},
	year	=	{2012},
	volume	=	{26},
	number	=	{1},
	pages	=	{81-86}
}

@article{1285,
	author	=	{Rodrigo Barros and Ana Winck and Karina Machado and Marcio Basgalupp and Andre CPLF de Carvalho and Duncan Ruiz and Osmar Norberto de Souza},
	title	=	{{Automatic design of decision-tree induction algorithms tailored to flexible-receptor docking data}},
	journal	=	{BMC Bioinformatics},
	year	=	{2012},
	volume	=	{13},
	number	=	{1},
	pages	=	{310}
}

@article{210,
	author	=	{Gail J. Bartlett and Craig T. Porter and Neera Borkakoti and Janet M. Thornton},
	title	=	{{Analysis of Catalytic Residues in Enzyme Active Sites}},
	journal	=	{Journal of Molecular Biology},
	year	=	{2002},
	volume	=	{324},
	number	=	{1},
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}

@article{1328,
	author	=	{Andrea R. Beccari and Carlo Cavazzoni and Claudia Beato and Gabriele Costantino},
	title	=	{{LiGen: A High Performance Workflow for Chemistry Driven de Novo Design}},
	journal	=	{Journal of Chemical Information and Modeling},
	year	=	{2013},
	volume	=	{53},
	number	=	{6},
	pages	=	{1518-1527}
}

@article{1043,
	author	=	{Terence B. Beghyn and Julie Charton and Florence Leroux and Antoine Henninot and Irena Reboule and Paul Cos and Louis Maes and Benoit Deprez},
	title	=	{{Drug-to-Genome-to-Drug, Step 2: Reversing Selectivity in a Series of Antiplasmodial Compounds}},
	journal	=	{Journal of Medicinal Chemistry},
	year	=	{2012},
	volume	=	{55},
	number	=	{3},
	pages	=	{1274-1286}
}

@article{1042,
	author	=	{Terence B. Beghyn and Julie Charton and Florence Leroux and Guillaume Laconde and Arnaud Bourin and Paul Cos and Louis Maes and Benoit Deprez},
	title	=	{{Drug to Genome to Drug: Discovery of New Antiplasmodial Compounds}},
	journal	=	{Journal of Medicinal Chemistry},
	year	=	{2011},
	volume	=	{54},
	number	=	{9},
	pages	=	{3222-3240}
}

@article{878,
	author	=	{Rachel Behrman Sherman and Janet Woodcock and Janet Norden and Cheryl Grandinetti and Robert J. Temple},
	title	=	{{New FDA Regulation to Improve Safety Reporting in Clinical Trials}},
	journal	=	{New England Journal of Medicine},
	year	=	{2011},
	volume	=	{365},
	number	=	{1},
	pages	=	{3-5}
}

@article{1315,
	author	=	{Martiniano Bello and Marlet Martínez-Archundia and Jos Correa-Basurto},
	title	=	{{Automated docking for novel drug discovery}},
	journal	=	{Expert Opinion on Drug Discovery},
	year	=	{2013},
	pages	=	{1-14}
}

@article{297,
	author	=	{M. L. Bellows and M. S. Taylor and P. A. Cole and L. Shen and R. F. Siliciano and H. K. Fung and C. A. Floudas},
	title	=	{{Discovery of Entry Inhibitors for HIV-1 via a New De Novo Protein Design Framework}},
	journal	=	{Biophysical Journal},
	year	=	{2010},
	volume	=	{99},
	number	=	{10},
	pages	=	{3445-3453}
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@article{365,
	author	=	{Brett R. Beno and David R. Langley},
	title	=	{{MORPH: A New Tool for Ligand Design}},
	journal	=	{Journal of Chemical Information and Modeling},
	year	=	{2010},
	volume	=	{50},
	number	=	{6},
	pages	=	{1159-1164}
}

@article{518,
	author	=	{Mark L. Benson and Richard D. Smith and Nickolay A. Khazanov and Brandon Dimcheff and John Beaver and Peter Dresslar and Jason Nerothin and Heather A. Carlson},
	title	=	{{Binding MOAD, a high-quality protein-ligand database}},
	journal	=	{Nucleic Acids Research},
	year	=	{2008},
	volume	=	{36},
	number	=	{suppl_1},
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@article{1157,
	author	=	{Mark Benson and John Faver and Melek Ucisik and Danial Dashti and Zheng Zheng and Kenneth Merz},
	title	=	{{Prediction of trypsin/molecular fragment binding affinities by free energy decomposition and empirical scores}},
	journal	=	{Journal of Computer-Aided Molecular Design},
	year	=	{2012},
	volume	=	{26},
	number	=	{5},
	pages	=	{647-659}
}

@article{1197,
	author	=	{Giuliano Berellini and Nigel J. Waters and Franco Lombardo},
	title	=	{{In silico Prediction of Total Human Plasma Clearance}},
	journal	=	{Journal of Chemical Information and Modeling},
	year	=	{2012},
	volume	=	{52},
	number	=	{8},
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@article{1139,
	author	=	{Roy Berggren and Martin Møller and Rachel Moss and Pawel Poda and Katarzyna Smietana},
	title	=	{{Outlook for the next 5 years in drug innovation}},
	journal	=	{Nature Reviews Drug Discovery},
	year	=	{2012},
	volume	=	{11},
	number	=	{6},
	pages	=	{435-436}
}

@article{539,
	author	=	{Helen M. Berman and T. N. Bhat and Philip E. Bourne and Zukang Feng and Gary Gilliland and Helge Weissig and John Westbrook},
	title	=	{{The Protein Data Bank and the challenge of structural genomics}},
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@article{540,
	author	=	{Helen M. Berman and John Westbrook and Zukang Feng and Gary Gilliland and T. N. Bhat and Helge Weissig and Ilya N. Shindyalov and Philip E. Bourne},
	title	=	{{The Protein Data Bank}},
	journal	=	{Nucleic Acids Research},
	year	=	{2000},
	volume	=	{28},
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@article{537,
	author	=	{Helen Berman and Kim Henrick and Haruki Nakamura},
	title	=	{{Announcing the worldwide Protein Data Bank}},
	journal	=	{Nature Structural & Molecular Biology},
	year	=	{2003},
	volume	=	{10},
	number	=	{12},
	pages	=	{980-980}
}

@article{105,
	author	=	{Helen Berman and Kim Henrick and Haruki Nakamura and John L. Markley},
	title	=	{{The worldwide Protein Data Bank (wwPDB): ensuring a single, uniform archive of PDB data}},
	journal	=	{Nucleic Acids Research},
	year	=	{2007},
	volume	=	{35},
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@article{872,
	author	=	{Shome S. Bhunia and Kuldeep K. Roy and Anil K. Saxena},
	title	=	{{Profiling the Structural Determinants for the Selectivity of Representative Factor-Xa and Thrombin Inhibitors Using Combined Ligand-Based and Structure-Based Approaches}},
	journal	=	{Journal of Chemical Information and Modeling},
	year	=	{2011},
	volume	=	{51},
	number	=	{8},
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}

@article{793,
	author	=	{Xevi Biarnés and Salvatore Bongarzone and Attilio Vargiu and Paolo Carloni and Paolo Ruggerone},
	title	=	{{Molecular motions in drug design: the coming age of the metadynamics method}},
	journal	=	{Journal of Computer-Aided Molecular Design},
	year	=	{2011},
	volume	=	{25},
	number	=	{5},
	pages	=	{395-402}
}

@article{1090,
	author	=	{Tammy Biniashvili and Ehud Schreiber and Yossef Kliger},
	title	=	{{Improving Classical Substructure-Based Virtual Screening to Handle Extrapolation Challenges}},
	journal	=	{Journal of Chemical Information and Modeling},
	year	=	{2012},
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