bluuebunny/crossref_metadata_2025_split huggingface dataset:
ChemInform Abstract: Regioselective Synthesis of 5‐(Arylsulfanyl)‐ and 5‐(Benzylsulfanyl)‐6‐phenylsalicylates by One‐Pot Cyclizations of 1,3‐Bis(silyloxy)buta‐1,3‐dienes with 2‐(Arylsulfanyl)‐ and 5‐(Benzylsulfanyl)‐3‐ethoxy‐1‐phenylprop‐2‐en‐1‐ones.
Authors: Fatunsin Olumide , Shkoor Mohanad , Riahi Abdolmajid , Hussain Munawar , Villinger Alexander , Fischer Christine , Langer Peter 
Published: December 2010

AbstractThe propenone derivatives (I) are obtained by reaction of bromoacetophenone with thiophenols and subsequent treatment with triethylorthoformate.
ChemInform Abstract: Oxalyl Chloride as Carbonyl Synthon in Pd‐Catalyzed Carbonylations of Triarylbismuth and Triarylindium Organometallic Nucleophiles.
Authors: Rao Maddali L. N. , Venkatesh Varadhachari , Dasgupta Priyabrata 
Published: December 2010

AbstractA broad spectrum of target compounds is available for both methods.
ChemInform Abstract: The First Iron‐Catalyzed Aluminum‐Variant Negishi Coupling: Critical Effect of Co‐Existing Salts on the Dynamic Equilibrium of Arylaluminum Species and Their Reactivity.
Authors: Kawamura Shintaro , Ishizuka Kentaro , Takaya Hikaru , Nakamura Masaharu 
Published: December 2010

AbstractA well‐defined organoaluminum “ate” complex is proposed as active species in the title Fe‐catalyzed cross‐coupling reaction.
ChemInform Abstract: Rhodium‐Catalyzed Enantioselective Alkynylative Cyclization of Allenyl Aldehydes with Terminal Alkynes.
Authors: Guo Xun‐Xiang , Sawano Takahiro , Nishimura Takahiro , Hayashi Tamio 
Published: December 2010

AbstractThe use of a rhodium catalyst with acac ligand is important for the selective formation of the indanol derivatives without isomerization into the indanones.
ChemInform Abstract: Asymmetric Vinylogous Aldol Reaction of Silyloxy Furans with a Chiral Organic Salt.
Authors: Singh Ravi P. , Foxman Bruce M. , Deng Li 
Published: December 2010

AbstractA new chiral catalyst, based on the alkaloid‐derived thiourea and a carboxylic acid, is applied in the reaction of the variety of aromatic, heteroaromatic and aliphatic aldehydes with silyloxy furan (I) and substituted derivatives [cf.
ChemInform Abstract: Gold(III)‐Catalyzed Tandem Reaction of O‐Arylhydroxylamines with 1,3‐Dicarbonyl Compounds: Highly Selective Synthesis of 3‐Carbonylated Benzofuran Derivatives.
Authors: Liu Yunkui , Qian Jianqiang , Lou Shaojie , Xu Zhenyuan 
Published: December 2010

AbstractThe reaction provides a new and widely applicable method to prepare the title compounds and proceeds in most cases with high regioselectivity.
ChemInform Abstract: Tandem Vinylogous 1,2‐Addition/Anionic Oxy‐Cope Reaction Leading from Butadiene Sulfone to an Orthogonally Functionalized Bicycle.
Authors: Brant Michael G. , Bromba Caleb M. , Wulff Jeremy E. 
Published: December 2010

AbstractTreatment of the sulfone (I) with the ketones (II) and (VIII) leads to keto sulfones via 1,2‐addition and oxy‐Cope rearrangement.
ChemInform Abstract: Enantioselective Organo‐SOMO Cascade Cycloadditions: A Rapid Approach to Molecular Complexity from Simple Aldehydes and Olefins.
Authors: Jui Nathan T. , Lee Esther C. Y. , MacMillan David W. C. 
Published: December 2010

AbstractA new approach to the direct construction of the six‐membered carbocycles with high dia‐ and enantioselectivities is demonstrated.
ChemInform Abstract: Pyrrole Synthesis via Allylic sp3 C—H Activation of Enamines Followed by Intermolecular Coupling with Unactivated Alkynes.
Authors: Rakshit Souvik , Patureau Frederic W. , Glorius Frank 
Published: December 2010

AbstractA novel method is applied to prepare tri‐ and tetrasubstituted pyrrole derivatives in high yields.
ChemInform Abstract: Binap‐Gold(I) Trifluoroacetate as a Bifunctional Catalyst for the Synthesis of Chiral Prolines Through 1,3‐Dipolar Cycloaddition of Azomethine Ylides.
Authors: Martin‐Rodriguez Maria , Najera Carmen , Sansano Jose M. , Wu Feng‐Liu 
Published: December 2010

AbstractThe BINAP‐gold complex induces higher enantioselectivity with sterically hindered substrates than the corresponding silver‐complex.
ChemInform Abstract: Pyrrole and Oligopyrrole Synthesis by 1,3‐Dipolar Cycloaddition of Azomethine Ylides with Sulfonyl Dipolarophiles.
Authors: Robles‐Machin Rocio , Lopez‐Perez Ana , Gonzalez‐Esguevillas Maria , Adrio Javier , Carretero Juan Carlos 
Published: December 2010

AbstractA new method to prepare diverse pyrroles and oligopyrroles is reported.
ChemInform Abstract: Protection‐Group‐Free Route to Hydroxylated Pyrrolidine and Piperidine Derivatives Through Cu(I)‐Catalyzed Intramolecular Hydroamination of Alkenes.
Authors: Ohmiya Hiroshisa , Yoshida Mika , Sawamura Masaya 
Published: December 2010

AbstractTitle compounds including N‐alkylated aza‐sugars are readily available.
ChemInform Abstract: Formal [3 + 2]‐Cycloaddition‐Based Approach Using Ethoxymethylene Malonate Derivatives: Novel and Expedient Access to Functionalized N‐Acyliminium Precursors.
Authors: Saber Moussa , Comesse Sebastien , Dalla Vincent , Daich Adam , Sanselme Morgane , Netchitailo Pierre 
Published: December 2010

AbstractBase‐promoted transformation of α‐bromoacetamides provides α‐alkoxy‐γ‐lactam products including the complex derivative (X).
ChemInform Abstract: Facile Synthesis of Optically Active Oxindoles by Copper‐Catalyzed Asymmetric Monotosylation of Prochiral 1,3‐Diols.
Authors: Kuriyama Masami , Tanigawa Satoko , Kubo Yuki , Demizu Yosuke , Onomura Osamu 
Published: December 2010

AbstractThe procedure allows facile and efficient access to various optically active 3,3‐disubstituted oxindoles if the N‐methyl substrate (I) is used.
ChemInform Abstract: Synthesis of Condensed Heterocycles via Cyclopropylimine Rearrangement of Cyclopropylazoles.
Authors: Tomilov Yury V. , Platonov Dmitry N. , Frumkin Aleksandr E. , Lipilin Dmitry L. , Salikov Rinat F. 
Published: December 2010

AbstractNeat thermolysis of substrates (I) in the presence of NH4I or as the corresponding hydroiodide (IV) results in rearrangement to benzopyrroloimidazoles.
ChemInform Abstract: An Efficient Synthesis of Hydantoins via Sustainable Integration of Coupled Domino Processes.
Authors: Gao Meng , Yang Yan , Wu Yan‐Dong , Deng Cong , Shu Wen‐Ming , Zhang Dong‐Xue , Cao Li‐Ping , She Neng‐Fang , Wu An‐Xin 
Published: December 2010

AbstractThe target compounds are prepared from 1,3‐dicarbonyl compounds, ureas and methyl ketones or aromatic terminal alkenes.
ChemInform Abstract: Facile Formation of N‐Acyl‐oxazolidinone Derivatives Using Acid Fluorides.
Authors: Schindler Corinna S. , Forster Patrik M. , Carreira Erick M. 
Published: December 2010

AbstractOxazolidinones react easily with acid fluorides, including amino acid‐derived ones, to form the desired N‐acylated products with excellent yields.
ChemInform Abstract: Synthesis and Bioassay of Aminosulfonyl‐1,3,4‐oxadiazoles and Their Interconversion to 1,3,4‐Thiadiazoles.
Authors: Padmavathi V. , Reddy S. Nagi , Reddy G. Dinneswara , Padmaja A. 
Published: December 2010

Abstract12 Aminosulfonyl‐1,3,4‐oxadiazoles and the corresponding 1,3,4‐thiadiazoles of type (III), (IV), (VI), and (VII) are screened for their antimicrobial and antioxidant activities.
ChemInform Abstract: A General Synthetic Strategy for 1,3‐Dihydro‐2,1,3‐benzothiadiazole 2,2‐Dioxides (Benzosulfamides).
Authors: Colyer Dawn E. , Nortcliffe Andrew , Wheeler Simon 
Published: December 2010

AbstractThe short sequence for the synthesis of dialkylated benzosulfamides involves cyclization of o‐phenylenediamine derivative (I) with sulfamide to give benzosulfamide (II) followed by alkylation and deprotection steps.
ChemInform Abstract: Insertion—Coupling—Cycloisomerization Domino Synthesis and Cation‐Induced Halochromic Fluorescence of 2,4‐Diarylpyrano[2,3‐b]indoles.
Authors: Schoenhaber Jan , Frank Walter , Mueller Thomas J. J. 
Published: December 2010

AbstractThe products are obtained in moderate yields and do not show fluorescence.
ChemInform Abstract: A Convenient Route for the Synthesis of Novel 2‐Substituted [1,2,4]Triazolo[1,5‐c]pyrimidine Derivatives.
Authors: Li Chao , Li Zhiming , Wang Quanrui 
Published: December 2010

AbstractThe conversion of hydrazones (III) into the target skeletons (IV) involves oxidative cyclization, bromination and Dimroth rearrangement.
ChemInform Abstract: Room‐Temperature Alternative to the Arbuzov Reaction: The Reductive Deoxygenation of Acyl Phosphonates.
Authors: Kedrowski Sean M. A. , Dougherty Dennis A. 
Published: December 2010

AbstractA one‐pot multistep procedure to prepare alkyl phosphonates from the commercially available acid chlorides or from acid chlorides, generated in situ from the corresponding carboxylic acids with oxalyl chloride.
ChemInform Abstract: Catalytic Asymmetric Hydrophosphonylation of Ynones.
Authors: Uraguchi Daisuke , Ito Takaki , Nakamura Shinji , Ooi Takashi 
Published: December 2010

AbstractAn enantioselective hydrophosphonylation of ynones (I) is achieved by exploiting the nucleophilicity of tetraaminophosphonium phosphite as well as the proton‐donating and stereocontrolling abilities of the chiral aminophosphonium cation.
ChemInform Abstract: Synthesis of Novel Allocolchicine Analogues with a Pyridine C‐Ring Through Intermolecular Vollhardt Diyne—Nitrile Cyclotrimerization.
Authors: Nicolaus Norman , Schmalz Hans‐Guenther 
Published: December 2010

AbstractThe reaction proceeds with high regioselectivity to give isomers of type (III) or (V) as sole or main products.
ChemInform Abstract: Biosynthetic Capacities of Actinomycetes. Part 56. Two New Aurachins from Rhodococcus sp. Acta 2259
Authors: Nachtigall Jonny , Schneider Kathrin , Nicholson Graeme , Goodfellow Michael , Zinecker Heidi , Imhoff Johannes F. , Suessmuth Roderich D. , Fiedler Hans‐Peter 
Published: December 2010

Abstractisolation, structure elucidation and antimicrobial activities of aurachin Q (Ia) and R (Ib)
ChemInform Abstract: Discovery of a Factor Xa Inhibitor (3R,4R)‐1‐(2,2‐difluoro‐ethyl)‐pyrrolidine‐3,4‐dicarboxylic Acid 3‐[(5‐Chloro‐pyridin‐2‐yl)‐amide] 4‐{[2‐Fluoro‐4‐(2‐oxo‐2H‐pyridin‐1‐yl)‐phenyl]‐amide} as a Clinical Candidate.
Authors: Haap Wolfgang , et al. et al. 
Published: December 2010

AbstractCompound (I) is found to be a potent, selective and orally bioavailable fXa inhibitor based on a pyrrolidine scaffold.
ChemInform Abstract: Succinic Acid Amides as P2—P3 Replacements for Inhibitors of Interleukin‐1β Converting Enzyme (ICE or Caspase 1).
Authors: Galatsis Paul , et al. et al. 
Published: December 2010

AbstractThe title compound (I), which has been found to be in vitro the most active P2‐P3 replacement fragment, is a potential clinical candidate.
ChemInform Abstract: Novel Multifunctional Materials Based on Oxide Thin Films and Artificial Heteroepitaxial Multilayers
Authors: Opel Matthias , Gepraegs Stephan , Menzel Edwin P. , Nielsen Andrea , Reisinger Daniel , Nielsen Karl‐Wilhelm , Brandlmaier Andreas , Czeschka Franz D. , Althammer Matthias , Weiler Mathias , et al. et al. 
Published: December 2010

AbstractReview: 144 refs.
ChemInform Abstract: New Developments in the Medicinal Chemistry of Carboranes
Authors: Satapathy Rashmirekha , Dash Barada Prasanna , Maguire John A. , Hosmane Narayan S. 
Published: December 2010

AbstractReview: overview of the medicinal chemistry of carboranes emphasizing the use of nanoparticles, dendrimers, porphyrins, and carbohydrates as boron carriers; 80 refs.
Domestic and International Corporate Entrepreneurship through Alliances
Authors: Ortiz‐de‐Urbina‐Criado Marta , Montoro‐Sânchez Ângeles , Romero‐Martînez Ana M. 
Published: December 2010

AbstractIn recent years, international entrepreneurship and international corporate entrepreneurship have attracted great interest. This paper analyzes the effects of asset similarity and complementarity on the decision to use alliances as a means of achieving corporate entrepreneurship. This study reveals that firms with similar assets are more likely to use mergers and acquisitions to achieve corporate entrepreneurship. This is particularly common when these mergers and acquisitions take place between firms from the same country. In contrast, however, firms prefer alliances to achieve international entrepreneurship. In these cases, firms search for partners whose assets are complementary to their own. These findings demonstrate the key role that firms' assets play in choosing alliances as the means of achieving corporate entrepreneurship, especially in an international context. Copyright © 2010 ASAC. Published by John Wiley & Sons, Ltd.
Integrating computational protein function prediction into drug discovery initiatives
Authors: Grant Marianne A. 
Published: December 2010

AbstractPharmaceutical researchers must evaluate vast numbers of protein sequences and formulate innovative strategies to identify valid targets and discover leads against them in order to accelerate drug discovery. The ever‐increasing number and diversity of novel protein sequences identified by genomic sequencing projects and the success of worldwide structural genomics initiatives have spurred great interest and impetus in the development of methods for accurate, computationally empowered protein function prediction and active site identification. Previously, in the absence of direct experimental evidence, homology‐based protein function annotation remained the gold standard for in silico analysis and prediction of protein function. However, with the continued exponential expansion of sequence databases, this approach is not always applicable, as fewer query protein sequences demonstrate significant homology to protein gene products of known function. As a result, several non‐homology‐based methods for protein function prediction that are based on sequence features, structure, evolution, biochemical, and genetic knowledge have emerged. This works reviews current bioinformatic programs and approaches for protein function prediction/annotation and discusses their integration into drug discovery initiatives. The development of such methods to annotate protein functional sites and their application to large protein functional families is crucial to successfully using the vast amounts of genomic sequence information available to drug discovery and development processes. Drug Dev Res 72: 4–16, 2011. © 2010 Wiley‐Liss, Inc.
Role of protein flexibility in the discovery of new drugs
Authors: Fuentes Gloria , Dastidar Shubhra Ghosh , Madhumalar Arumugam , Verma Chandra S. 
Published: December 2010

AbstractProteins have inherent flexibility, and this plays a critical role in a vast array of biological functions, including ligand binding. Structure‐based drug design (SBDD) strategies incorporate biomolecular structures with computational methods to predict and optimize ligand–receptor complexes. However, these strategies largely involve using static protein snapshots derived by classical X‐ray crystallography, and thus critical and valuable information on flexibility is completely absent. With a historical perspective, we highlight relevant fundamental aspects of the character and importance of the tapestry of flexibility in molecular recognition events, especially when a ligand binds to a protein. Knowledge of methods that can provide details of the full spectrum of flexibility in proteins is a requisite to laying the foundations for linking these concepts with the current algorithms employed in SBDD. Finally, we underline a number of examples that should urge the incorporation of protein flexibility in the industrial drug design pipeline. Drug Dev Res 72: 26–35, 2011. © 2010 Wiley‐Liss, Inc.
Discovering molecular targets in cancer with multiscale modeling
Authors: Wang Zhihui , Bordas Veronika , Deisboeck Thomas S. 
Published: December 2010

AbstractMultiscale modeling is being recognized increasingly as a promising research area in computational cancer systems biology. In the present review, exemplified by two pioneering studies, we attempt to explain why and how such a multiscale approach paired with an innovative cross‐scale analytical technique can be useful in identifying high‐value molecular therapeutic targets. This novel, integrated approach has the potential to offer a more effective in silico framework for target discovery and represents an important technical step toward systems medicine. Drug Dev Res 72: 45–52, 2011. © 2010 Wiley‐Liss, Inc.
In silico structure‐activity‐relationship (SAR) models from machine learning: a review
Authors: Ning Xia , Karypis George 
Published: December 2010

AbstractIn this article, we review the recent development for in silico Structure‐Activity‐Relationship (SAR) models using machine‐learning techniques. The review focuses on the following topics: machine‐learning algorithms for computational SAR models, single‐target‐oriented SAR methodologies, Chemogenomics, and future trends. We try to provide the state‐of‐the‐art SAR methods as well as the most up‐to‐date advancement, in order for the researchers to have a general overview at this area. Drug Dev Res 72: 138–146, 2011. © 2010 Wiley‐Liss, Inc.
In silico bioinformatic tools for determining core genes from sets of genomes
Authors: Mahadevan Padmanabhan , Seto Donald 
Published: December 2010

AbstractThe set of genes common to a group of organisms is known as the “core” set and the set of genes common to one or more of a group of organisms, but not to all of them is known as the “dispensable” set. Collectively, these two sets comprise the “pan‐genome” of a set of organisms. While there are many software tools available for ortholog detection and clustering, there are far fewer tools to determine the core set of genes as well as the dispensable set. Continued development of these computational and data mining tools is essential to further our understanding of the pan‐genomes of organisms and to make use of them. Drug Dev Res 72: 147–152, 2011. © 2010 Wiley‐Liss, Inc.
Moving beyond in silico tools to in silico science in support of drug development research
Authors: Hunt C. Anthony , Ropella Glen E.P. 
Published: December 2010

AbstractExploitation of concretized mechanistic models and simulation methods enables the acquisition of a competitive advantage through deeper, easily shared, mechanistic insight into the disease and/or health phenomena that are the focus of the research and development (R&D) organization. The models are analogues of the biological wet‐lab models used to support that R&D. An analogue is an explanatory and evolving hypothesis about the mechanistic consequences of xenobiotic or biologic interventions. As such, it is fundamentally different from the familiar inductive, equation‐based, pharmacokinetic, pharmacodynamic, and related models. Analogues are designed for experimentation and to be useful in the face of incomplete data and multiple uncertainties. These models use interchangeable components and require iterative refinement. They enable linking coarse‐grained systemic phenomena to fine‐grained molecular details, including molecular targets. To simplify and focus this discussion, we describe one example of the new class of models, in silico livers (ISLs). We present a vision of how the biological wet‐lab side of the R&D process might function when these models and methods are fully implemented within a common computational framework. Accumulated mechanistic knowledge is easily measured and visualized in action; thus, it can be easily challenged. Components within analogues that have been validated for many compounds can use programmed “intelligence” to automatically parameterize for, and respond to, a new, not previously seen compound based on its physicochemical properties. Each analogue can be tuned to reflect differences in experimental conditions and individuals, making translational research more concrete, while moving closer to personalized medicine. Drug Dev Res 72: 153–161, 2011. © 2010 Wiley‐Liss, Inc.
A discovery funnel for nucleic acid binding drug candidates
Authors: Holt Patrick A. , Buscaglia Robert , Trent John O. , Chaires Jonathan B. 
Published: December 2010

AbstractComputational approaches are becoming increasingly popular for the discovery of drug candidates against a target of interest. Proteins have historically been the primary targets of many virtual screening efforts. Although in silico screens targeting proteins have proved successful, other classes of targets, in particular DNA, remain largely unexplored using virtual screening methods. With the realization of the functional importance of many noncanonical DNA structures such as G‐quadruplexes, increased efforts are under way to discover new small molecules that can bind selectively to DNA structures. In the present work, we describe efforts to build an integrated in silico and in vitro platform for discovering compounds that may bind to a chosen DNA target. Millions of compounds are initially screened in silico for selective binding to a particular structure and ranked to identify several hundred best hits. An important element of our strategy is the inclusion of an array of possible competing structures in the in silico screen. The best hundred or so hits are validated experimentally for binding to the actual target structure by a high‐throughput 96‐well thermal denaturation assay to yield the top 10 candidates. Finally, these most promising candidates are thoroughly characterized for binding to their DNA target by rigorous biophysical methods, including isothermal titration calorimetry, differential scanning calorimetry, spectroscopy, and competition dialysis. This platform was validated using quadruplex DNA as a target and a newly discovered quadruplex binding compound with possible anti‐cancer activity was discovered. Some considerations when embarking on virtual screening and in silico experiments are also discussed. Drug Dev Res 72: 178–186, 2011.  © 2010 Wiley‐Liss, Inc.
Predicting drug‐target interactions based on an improved semi‐supervised learning approach
Authors: Yu Weiming , Cheng Xuan , Li Zhibin , Jiang Zhenran 
Published: December 2010

AbstractIdentifying interactions between compounds and target proteins is an important area of research in drug discovery and there is thus a strong incentive to develop computational approaches capable of detecting these potential compound‐protein interactions efficiently. In this study, two different methods were first utilized to construct chemical and genomic spaces, respectively. Then two spaces were combined into a integrate space to discover the potential compound‐target pairs in the known drug‐target interaction data by an improved semi‐supervised learning method (FLapRLS). The results demonstrated that this prediction method is effective. Drug Dev Res 72: 219–224, 2011.  © 2010 Wiley‐Liss, Inc.