bluuebunny/crossref_metadata_2025_split huggingface dataset:
A computational model of bounded developable surfaces with application to image‐based three‐dimensional reconstruction
Authors: Perriollat Mathieu , Bartoli Adrien 
Published: September 2012

ABSTRACTDevelopable surfaces have been extensively studied in computer graphics because they are involved in a large body of applications. This type of surfaces has also been used in computer vision and document processing in the context of three‐dimensional (3D) reconstruction for book digitization and augmented reality. Indeed, the shape of a smoothly deformed piece of paper can be very well modeled by a developable surface. Most of the existing developable surface parameterizations do not handle boundaries or are driven by overly large parameter sets. These two characteristics become issues in the context of developable surface reconstruction from real observations. Our main contribution is a generative model of bounded developable surfaces that solves these two issues. Our model is governed by intuitive parameters whose number depends on the actual deformation and including the “flat shape boundary”. A vast majority of the existing image‐based paper 3D reconstruction methods either require a tightly controlled environment or restricts the set of possible deformations. We propose an algorithm for reconstructing our model's parameters from a general smooth 3D surface interpolating a sparse cloud of 3D points. The latter is assumed to be reconstructed from images of a static piece of paper or any other developable surface. Our 3D reconstruction method is well adapted to the use of keypoint matches over multiple images. In this context, the initial 3D point cloud is reconstructed by structure‐from‐motion for which mature and reliable algorithms now exist and the thin‐plate spline is used as a general smooth surface model. After initialization, our model's parameters are refined with model‐based bundle adjustment. We experimentally validated our model and 3D reconstruction algorithm for shape capture and augmented reality on seven real datasets. The first six datasets consist of multiple images or videos and a sparse set of 3D points obtained by structure‐from‐motion. The last dataset is a dense 3D point cloud acquired by structured light. Our implementation has been made publicly available on the authors' web home pages. Copyright © 2012 John Wiley & Sons, Ltd.
Nitric Oxide (NO)‐Induced Death of Gram‐Negative Bacteria from a Light‐Controlled NO‐Releasing Platform
Authors: Halpenny Genevieve M. , Heilman Brandon , Mascharak Pradip K. 
Published: September 2012

AbstractA NO‐delivery platform has been fabricated from polydimethylsiloxane (PDMS) and Pluronic® F127 gel that contains the light‐sensitive NO donor, [Mn(PaPy3)(NO)]ClO4. The material was assembled layer‐by‐layer. First, a thin PDMS membrane was cast. It was then layered with cold 25% (w/v) Pluronic® F127 gel mixed with [Mn(PaPy3)(NO)]ClO4. Finally, it was covered with a thick layer (nearly impermeable to NO) of PDMS (=polydimethoxysiloxane) to allow release of NO only from the thinner side upon exposure to light. Light‐induced NO release from this layered material has been confirmed via NO‐specific electrode and by a modified soft Griess‐agar assay. Incorporation of ca. 8 mg/g of [Mn(PaPy3)(NO)]ClO4 in the Pluronic gel layer affords a material that drastically reduces the microbial loads of Acinetobacter baumannii and Pseudomonas aeruginosa via the antibiotic effects of the photoreleased NO. Application of this flexible layered NO‐donating composite as bandage material has been proposed.
Syntheses, Characterization, and Antitumor Activities of Platinum(II) and Palladium(II) Complexes with Sugar‐Conjugated Triazole Ligands
Authors: Yano Shigenobu , Ohi Hiromi , Ashizaki Mizue , Obata Makoto , Mikata Yuji , Tanaka Rika , Nishioka Takanori , Kinoshita Isamu , Sugai Yuko , Okura Ichiro , Ogura Shun‐ichiro , Czaplewska Justyna A. , Gottschaldt Michael , Schubert Ulrich S. , Funabiki Takuzo , Morimoto Keiko , Nakai Misaki 
Published: September 2012

AbstractFour platinum(II) and palladium(II) complexes with sugar‐conjugated bipyridine‐type triazole ligands, [PtIICl2(AcGlc‐pyta)] (3), [PdIICl2(AcGlc‐pyta)] (4), [PtIICl2(Glc‐pyta)] (5), and [PdIICl2(Glc‐pyta)] (6), were prepared and characterized by mass spectrometry, elemental analysis, 1H‐ and 13C‐NMR, IR as well as UV/VIS spectroscopy, where AcGlc‐pyta and Glc‐pyta denote 2‐[4‐(pyridin‐2‐yl)‐1H‐1,2,3‐triazol‐1‐yl]ethyl 2,3,4,6‐tetra‐O‐acetyl‐β‐D‐glucopyranoside (1) and 2‐[4‐(pyridin‐2‐yl)‐1H‐1,2,3‐triazol‐1‐yl]ethyl β‐D‐glucopyranoside (2), respectively. The solid‐state structure of complex 6 was determined by single‐crystal X‐ray‐diffraction analysis. These complexes exhibited in vitro cytotoxicity against human cervix tumor cells (HeLa) though weaker than that of cisplatin.
Europium Complexes as Novel Indicators of Paracellular Diffusion
Authors: Xu Zhihan , Zhang Chengyue , Zhang Yue , Yang Xiaoda 
Published: September 2012

AbstractMeasurement of paracellular permeation is an important assay for tight‐junction investigations of drug toxicity, especially for metal‐based drugs, and routine validation of the integrity of cell monolayers for models of drug absorption. Great efforts have been made in discovery and validation of novel paracellular diffusion indicators. In the present work, we prepared three Eu complexes, i.e., [Eu(dtpa)] (dtpa=diethylenetriaminepentaacetic acid), [Eu(dtpa)(BSA)], and [Eu(dtpa)(PLL)] (PLL=poly(L‐lysine)), and tested their permeation properties on MadinDarby canine kidney (MDCK) cells. The experimental results showed that all three probes were nontoxic to MDCK cells, permeated across MDCK monolayer exclusively via the paracellular pathways, and responded well to the changes on tight junction with high correlation of Papp values to the decrease of trans‐epithelial electric resistance (TEER). In addition, time‐resolved fluorescence assays were conducted in a high‐sensitivity and background‐free mode. All these results confirmed the Eu complexes as novel and practical paracellular indicators.
Correlating CH Bond Cleavage with Molybdenum Reduction in Xanthine Oxidase
Authors: Kirk Martin L. , Berhane Abebe 
Published: September 2012

AbstractWe have performed a computational study of substrate CH bond activation in enzymes of the XO family. The CH H‐atom for all XO substrates studied is transferred to the terminal sulfido at the transition state with near neutral charge, and this is consistent with both MoS π→ CH σ* and CH σ→MoS π* donoracceptor interactions activating the CH bond. A CH bond scission and Mo reduction appear to be highly correlated along the reaction coordinate for all XO substrates studied, with Mo reduction being a continuous and exponential function of CH bond breaking along the reaction coordinate.
Composite Metal–Oxide Nanocatalysts
Authors: Liu Shuhua , Bai Shi‐Qiang , Zheng Yuangang , Shah Kwok Wei , Han Ming‐Yong 
Published: September 2012

AbstractTo incorporate new functionalities, various oxide materials can be composited with metal nanoparticles to form metal–oxide nanostructures, which are very promising for a wide range of applications. In this review, we summarize the recent developments in advanced synthesis of structure‐diversified core–shell, yolk–shell, Janus, and their combined metal–oxide nanostructures. We also summarize their representative catalytic applications including organic reduction and oxidation, CO oxidation, CO2 conversion, water–gas shift reaction, and water splitting. We discuss recyclable metal–oxide nanocatalysts with mesoporous, hollow, or multilayered structures. We highlight perspectives for their challenges ahead and opportunities for their widely used applications in plasmon localization enhanced photocatalysis, artificial enzyme catalysis, and catalytic biomass conversion.
ChemInform Abstract: SrZn2Sn2 and Ca2Zn3Sn6 — Two New Ae—Zn—Sn Polar Intermetallic Compounds (Ae: Alkaline Earth Metal).
Authors: Stegmaier Saskia , Faessler Thomas F. 
Published: September 2012

AbstractThe title compounds are synthesized from the elements (950—1000 °C, 45 min—48 h) and characterized by single crystal XRD and DFT electronic structure calculations.
ChemInform Abstract: Strongly Fluorescent Quaternary Cu—In—Zn—S Nanocrystals Prepared from Cu1‐xInS2 Nanocrystals by Partial Cation Exchange.
Authors: Manna Liberato , et al. et al. 
Published: September 2012

AbstractCu1‐xInS2 (x = 1—0.4) nanocrystals are synthesized from solutions of CuI and In(OAc)3 in 1‐dodecanethiol (230 °C, 11 min).
ChemInform Abstract: Synthesis, Crystal Structure and Properties of a New Congruently Melting Compound, K3ZnB5O10.
Authors: Wu Hongping , Pan Shilie , Yu Hongwei , Chen Zhaohui , Zhang Fangfang 
Published: September 2012

AbstractThe new title compound is synthesized by solid state reaction of a stoichiometric mixture of ZnO, K2CO3, and H3BO3 (Pt crucible, 600 °C, 48 h).
ChemInform Abstract: A Three‐Dimensional Heterometallic MnIICuII Azide‐Bridged Coordination Polymer: Synthesis, Structure, and Magnetic Properties.
Authors: Gu Zhi‐Guo , Zhou Wen , Bao Fei‐Fei , Pang Chun‐Yan , Xu Xin‐Xin , Li Zaijun 
Published: September 2012

AbstractBlack block‐shaped crystals of [Mn2Cu(N3)6(en)2]n are synthesized by slow evaporation of solutions containing MnCl2, NaN3, Cu(NO3)2, and en in MeOH and H2O (5 °C, 7 d, 30% yield).
ChemInform Abstract: Guanidine Catalyzed Aerobic Reduction: A Selective Aerobic Hydrogenation of Olefins Using Aqueous Hydrazine.
Authors: Lamani Manjunath , Guralamata Ravikumara Siddappa , Prabhu Kandikere Ramaiah 
Published: September 2012

AbstractAn efficient procedure is elaborated for the chemoselective aerobic reduction of different alkenes, dienes and alkynes with hydrazine in the presence of guanidinium nitrate as a catalyst.
ChemInform Abstract: Magnetic Nanoparticles of Ferrite Complex Oxides: A Cheap, Efficient, Recyclable Catalyst for Building the C—N Bond under Ligand‐Free Conditions.
Authors: Zhang Rongzhao , Miao Chengxia , Shen Zhiqiang , Wang Shoufeng , Xia Chungu , Sun Wei 
Published: September 2012

AbstractA variety of magnetic nanoparticles of ferrite complex oxides is prepared and tested in the N‐arylation of imidazole.
ChemInform Abstract: Double Molecular Recognition with Aminoorganoboron Complexes: Selective Alcoholysis of β‐Dicarbonyl Derivatives.
Authors: Oishi Shunsuke , Saito Susumu 
Published: September 2012

AbstractAminoorganoboron complexes such as AOB recognize alcohol and β‐dicarbonyl units, and then facilitate chemo‐ and site‐selective alcoholysis of the β‐dicarbonyl unit.
ChemInform Abstract: Catalytic C—F Bond Activation of Perfluoroarenes by Tricoordinated Gold(I) Complexes.
Authors: Zhan Jin‐Hui , Lv Hongbin , Yu Yi , Zhang Jun‐Long 
Published: September 2012

AbstractElectronic effects of perfluoroarenes play a critical role on the reactivity of hydrodefluorination and the reaction proceeds in the order para<ortho.
ChemInform Abstract: A Biologically Inspired Cu(I)/Topaquinone‐Like Co‐Catalytic System for the Highly Atom‐Economical Aerobic Oxidation of Primary Amines to Imines.
Authors: Largeron Martine , Fleury Maurice‐Bernard 
Published: September 2012

AbstractThe process tolerates the presence of various reactive functional groups and allows selective cross‐coupling of two amines.
ChemInform Abstract: Synthesis of Optically Active α‐Bromohydrins via Reduction of α‐Bromoacetophenone Analogues Catalyzed by an Isolated Carbonyl Reductase.
Authors: Ren Jie , Dong Wenyue , Yu Benqing , Wu Qiaqing , Zhu Dunming 
Published: September 2012

AbstractA new selective synthesis of (S)‐α‐bromohydrins is presented, involving the highly stereoselective (<99% e.e.) reduction of α‐bromoacetophenones (I) with carbonyl reductase in a D‐glucose—D‐glucose dehydrogenase‐based NADP regeneration system.
ChemInform Abstract: Enantioselective β‐Arylation of Ketones Enabled by Lithiation/Borylation/1,4‐Addition Sequence under Flow Conditions.
Authors: Shu Wei , Buchwald Stephen L. 
Published: September 2012

AbstractThe three‐step protocol uses readily available and inexpensive aryl bromides instead of arylboron reagents and affords β‐arylated ketones in good yields with high levels of enantioselectivity.
ChemInform Abstract: Ketone Formation via Mild Nickel‐Catalyzed Reductive Coupling of Alkyl Halides with Aryl Acid Chlorides.
Authors: Wu Fan , Lu Wenbin , Qian Qun , Ren Qinghua , Gong Hegui 
Published: September 2012

AbstractThe title reaction allows an efficient access to a wide range of ketones.
ChemInform Abstract: Gold‐Catalyzed Simultaneous Formation of C—C, C=O, and C—F Bonds in the Presence of Selectfluor: A Synthesis of Fluoroindenes from Allene Esters.
Authors: Liu Yunkui , Zhu Jie , Qian Jianqiang , Xu Zhenyuan 
Published: September 2012

AbstractIt is found that Au‐mediated treatment of allene esters such as (I), (III), (Va), and (Vb) with Selectfluor and water allows an efficient access to biologically important fluoroindene derivatives.
ChemInform Abstract: Baeyer—Villiger Oxidation of Cyclobutanones with 10‐Methylacridinium as an Efficient Organocatalyst.
Authors: Xu Hua‐Jian , Zhu Feng‐Fei , Shen Yong‐Ya , Wan Xin , Feng Yi‐Si 
Published: September 2012

AbstractA metal‐free and convenient approach to substituted lactones under conditions A) or B) affords the target compounds with high yields.
ChemInform Abstract: A Highly Efficient Tandem Reaction of 2‐(gem‐Dibromovinyl)phenols(thiophenols) with Organosilanes to 2‐Arylbenzofurans(thiophenes).
Authors: Liu Jie , Chen Wei , Ji Yong , Wang Lei 
Published: September 2012

AbstractThe reaction tolerates a wide range of functional groups and is not sensitive to steric effects.
ChemInform Abstract: Radical Cyclization Reactions via Manganese(III) Acetate Leading to 2‐Thienyl‐Substituted Dihydrofuran Compounds.
Authors: Bicer Emre , Yilmaz Mehmet , Karatas Melih , Pekel Ahmet Tarik 
Published: September 2012

AbstractThe Mn(III)‐mediated radical cyclization of various β‐dicarbonyl compounds with thienyl‐substituted alkenes provides an efficient, high yielding access towards thienyl‐substituted dihydrofurans, e.g. (III), (V)/(VI) and (VIII).
ChemInform Abstract: Scaffold‐Inspired Enantioselective Synthesis of Biologically Important Spiro[pyrrolidin‐3,2′‐oxindoles] with Structural Diversity Through Catalytic Isatin‐Derived 1,3‐Dipolar Cycloadditions.
Authors: Shi Feng , Tao Zhong‐Lin , Luo Shi‐Wei , Tu Shu‐Jiang , Gong Liu‐Zhu 
Published: September 2012

AbstractThe cycloaddition reactions are performed with maleates, fumarates, or acrylates and azomethine ylides generated in situ from unsymmetrical cyclic ketones (isatins) and aminomalonates in the presence of axially chiral biphosphoric acid BPA as catalyst.
ChemInform Abstract: Improved Protocol for Indoline Synthesis via Palladium‐Catalyzed Intramolecular C(sp2)—H Amination.
Authors: He Gang , Lu Chengxi , Zhao Yingsheng , Nack William A. , Chen Gong 
Published: September 2012

AbstractThis method can be applied to prepare the betanin precursor (VIc).
ChemInform Abstract: One‐Pot Efficient Synthesis of Novel Fused Pentacyclic Indolopyridobenzimidazoles and Pyridoimidazopyridoindoles from the Reaction of Pyranoindolones with 1,2‐Diaminobenzenes and 2,3‐Diaminopyridines.
Authors: Livadiotou Despina , Fadel Anna Maria , Tsoleridis Constantinos A. , Stephanidou‐Stephanatou Julia 
Published: September 2012

AbstractIn the case of 2,3‐diaminopyridines (VII), the reaction proceeds regioselectively affording only regioisomers (IX).
ChemInform Abstract: Palladium(II)‐Catalyzed Oxidative C—H/C—H Cross‐Coupling Between Two Structurally Similar Azoles.
Authors: Dong Jiaxing , Huang Yumin , Qin Xurong , Cheng Yangyang , Hao Jing , Wan Danyang , Li Wei , Liu Xingyan , You Jingsong 
Published: September 2012

AbstractThe chemo‐ and regioselective oxidative cross coupling between two non‐benzofused azoles at the C‐2 positions is achieved in the presence of a Pd—Cu co‐catalyst.
ChemInform Abstract: Enantioselective Synthesis of 2‐Amino‐4H‐pyrans via the Organocatalytic Cascade Reaction of Malononitrile and α‐Substituted Chalcones.
Authors: Hu Zhi‐Peng , Wang Wei‐Juan , Yin Xiao‐Gang , Zhang Xue‐Jing , Yan Ming 
Published: September 2012

AbstractTitle reaction is effectively catalyzed by quinine to give a diversity of polysubstituted pyrans in good yields and stereoselectivities (up to 95% e.e.).
ChemInform Abstract: A Straightforward Synthesis of 2‐[1‐Alkyl‐5,6‐bis (alkoxycarbonyl)‐1,2,3,4‐tetrahydro‐2‐oxopyridine‐3‐yl]acetic Acid Derivatives via Domino Michael Addition—Cyclization Reaction.
Authors: Alizadeh Abdolali , Rezvanian Atieh 
Published: September 2012

AbstractThree‐component condensation of itaconic anhydride (I) with acetylenedicarboxylate (II) and primary amines (III) provides a novel efficient access towards title tetrahydrooxopyridinylacetic acids (IV).
ChemInform Abstract: 4‐Piperidin‐4‐ylidenemethyl‐benzamides as δ‐Opioid Receptor Agonists for CNS Indications: Identifying Clinical Candidates.
Authors: Wesolowski Steven S. , et al. et al. 
Published: September 2012

AbstractA series 4‐piperidin‐4‐ylidenemethylbenzamide δ‐opioid receptor agonists (I) is described with an emphasis on balancing the potency, subtype selectivity and in vitro ADME and safety properties.
ChemInform Abstract: Synthesis and Biological Evaluation of 1‐Phenyl‐1,2,3,4‐dihydroisoquinoline Compounds as Tubulin Polymerization Inhibitors.
Authors: Zhou You‐Jun , et al. et al. 
Published: September 2012

AbstractA variety of 1‐aryl‐3,4‐dihydroisoquinoline derivatives [cf.
ChemInform Abstract: Mg(ClO4)2‐Catalyzed Intramolecular Allylic Amination: Application to the Total Synthesis of Demethoxyfumitremorgin C.
Authors: Jiang Danfeng , Xu Zhengren , Jia Yanxing 
Published: September 2012

AbstractThe process affords substituted piperidine and pyrrolidine derivatives.
ChemInform Abstract: Efficient Regioselective Synthesis and Potential Antitumor Evaluation of Isoxazolo[5,4‐b]pyridines and Related Annulated Compounds.
Authors: Hamama Wafaa S. , Ibrahim Mona E. , Zoorob Hanafi H. 
Published: September 2012

AbstractA variety of isoxazolopyridine derivatives and related compounds are synthesized starting from 5‐amino‐3‐methylisoxazole (I).
ChemInform Abstract: Highly Enantioselective Biginelli Reaction Catalyzed by SPINOL‐Phosphoric Acids.
Authors: Xu Fangxi , Huang Dan , Lin Xufeng , Wang Yanguang 
Published: September 2012

AbstractThe synthetic value of the present protocol is demonstrated by synthesis of (IX), the enantiomer of which is a potent orally active antihypertensive agent.
ChemInform Abstract: Copper‐Catalyzed Domino Synthesis of Isoquinolino[2,3‐a]quinazolinones.
Authors: Liu Tao , Zhu Chongyu , Yang Haijun , Fu Hua 
Published: September 2012

AbstractA number of 2‐(2‐bromobenzamido)benzoates is converted to the target heterocycles in the reaction with nitriles.
ChemInform Abstract: Floral Pigments Isolated from the Sky‐Blue Flowers of Oxypetalum caeruleum
Authors: Saito Norio , Toki Kenjiro , Honda Toshio , Tatsuzawa Fumi 
Published: September 2012

Abstractisolation and structure elucidation of six anthocyanin dyes, e.g. the new cyanidin dye (I)
ChemInform Abstract: Symmetric Dimers of ent‐Kaurane Diterpenoids with Cytotoxic Activity from Croton tonkinensis.
Authors: Thuong Phuong Thien , Pham Thi Hong Minh , Le Thi Van Thu , Dao Trong Tuan , Dang Thai Trung , Nguyen Quyet Tien , Oh Won Keun 
Published: September 2012

AbstractTwo new symmetric dimers of ent‐kaurane diterpenoids, crotonkinensins C (Ia) and D (Ib), with connectivity at C‐17 are isolated from the leaves of the Vietnamese endemic medical plant.
ChemInform Abstract: Stereoselective Amine‐Catalyzed Carbohydrate Chain Elongation.
Authors: Voigt Benjamin , Scheffler Ulf , Mahrwald Rainer 
Published: September 2012

Abstract2,3‐anti Substrates give mainly internal syn‐configurated products, while 2,3‐syn isomers produce mainly anti‐configurated structures.
Lightweight Aggregates from Masonry Rubble
Authors: Müller Anette , Schnell Alexander , Rübner Katrin 
Published: September 2012

AbstractHeterogene und feinkörnige Bauabfälle aus Mauerwerkbruch lassen sich heute nur auf einem sehr geringen Qualitätsniveau verwerten. Um diese Situation zu überwinden, wurde das Material als Rohstoff für die Herstellung von leichten Gesteinskörnungen verwendet, die ähnlich wie Blähtone und Blähschiefer in einem thermischen Prozess erzeugt werden. Auf der Grundlage einer Literaturübersicht wurde zunächst die grundsätzliche Eignung von Mauerwerkbruch bewertet. Es folgten experimentelle Untersuchungen, in welchen nachgewiesen werden konnte, dass Leichtgranulate mit definierten, einstellbaren Eigenschaften aus Mauerwerkbruch herstellbar sind. Sie sind in ihren Eigenschaften den leichten Gesteinskörnungen aus natürlichen Rohstoffen mindestens ebenbürtig.
Afferent regulation of chicken auditory brainstem neurons: Rapid changes in phosphorylation of elongation factor 2
Authors: McBride Ethan G. , Rubel Edwin W , Wang Yuan 
Published: September 2012

AbstractThe relationships between protein synthesis and neuronal survival are poorly understood. In chicken nucleus magnocellularis (NM), significant alterations in overall protein synthesis precede neuronal death induced by deprivation of excitatory afferent activity. Previously we demonstrated an initial reduction in the overall rate of protein synthesis in all deprived NM neurons, followed by quick recovery (starting at 6 hours) in some, but not all, neurons. Neurons with recovered protein synthesis ultimately survive, whereas others become “ghost” cells (no detectable Nissl substance) at 12–24 hours and die within 48 hours. To explore the mechanisms underlying this differential influence of afferent input on protein synthesis and cell survival, the current study investigates the involvement of eukaryotic translation elongation factor 2 (eEF2), the phosphorylation of which reduces overall protein synthesis. Using immunocytochemistry for either total or phosphorylated eEF2 (p‐eEF2), we found significant reductions in the level of phosphorylated, but not total, eEF2 in NM neurons as early as 0.5–1 hour following cochlea removal. Unexpectedly, neurons with low levels of p‐eEF2 show reduced protein synthesis at 6 hours, indicated by a marker for active ribosomes. At 12 hours, all “ghost” cells exhibited little or no p‐eEF2 staining, although not every neuron with a comparable low level of p‐eEF2 was a “ghost” cell. These observations demonstrate that a reduced level of p‐eEF2 is not responsible for immediate responses (including reduced overall protein synthesis) of a neuron to compromised afferent input but may impair the neuron's ability to initiate recovery signaling for survival and make the neuron more vulnerable to death. J. Comp. Neurol. 521:1165–1183, 2013. © 2012 Wiley Periodicals, Inc.
High‐throughput virtual molecular docking with AutoDockCloud
Authors: Ellingson Sally R. , Baudry Jerome 
Published: September 2012

ABSTRACTVirtual molecular docking is a computational method used in computer‐aided drug discovery that calculates the binding affinity of a small molecule drug candidate to a target protein. High‐throughput virtual screenings calculate the binding affinities for a large number of molecules at once and ranks potential drug candidates to greatly reduces the time and cost of suggesting new potential pharmaceuticals. This high‐throughput screening is a task parallel process and therefore well‐suited for distributed computing. In this study, we use the open source Hadoop framework implementing the MapReduce paradigm for distributed computing on a cloud platform and the widely used molecular docking program, AutoDock. The initial implementation of AutoDockCloud showed a speed‐up of 450 on Kandinsky, a cloud computer located at Oak Ridge National Laboratory. Further modifications show promise for a greater speed‐up of large chemical library screenings and also incorporates and distributes the pre‐docking procedures. Copyright © 2012 John Wiley & Sons, Ltd.