Albany Molecular Research, Inc.

About: Albany Molecular Research, Inc. is a company organization based out in Albany, New York, United States. It is known for research contribution in the topics: Aryl & Catalysis. The organization has 601 authors who have published 343 publications receiving 16825 citations.

Palladium(II)-catalyzed C-H activation/C-C cross-coupling reactions: versatility and practicality.

Abstract: Pick your Pd partners: A number of catalytic systems have been developed for palladium-catalyzed CH activation/CC bond formation. Recent studies concerning the palladium(II)-catalyzed coupling of CH bonds with organometallic reagents through a PdII/Pd0 catalytic cycle are discussed (see scheme), and the versatility and practicality of this new mode of catalysis are presented. Unaddressed questions and the potential for development in the field are also addressed. In the past decade, palladium-catalyzed CH activation/CC bond-forming reactions have emerged as promising new catalytic transformations; however, development in this field is still at an early stage compared to the state of the art in cross-coupling reactions using aryl and alkyl halides. This Review begins with a brief introduction of four extensively investigated modes of catalysis for forming CC bonds from CH bonds: PdII/Pd0, PdII/PdIV, Pd0/PdII/PdIV, and Pd0/PdII catalysis. A more detailed discussion is then directed towards the recent development of palladium(II)-catalyzed coupling of CH bonds with organometallic reagents through a PdII/Pd0 catalytic cycle. Despite the progress made to date, improving the versatility and practicality of this new reaction remains a tremendous challenge.

Docking and scoring in virtual screening for drug discovery: methods and applications.

Abstract: Computational approaches that 'dock' small molecules into the structures of macromolecular targets and 'score' their potential complementarity to binding sites are widely used in hit identification and lead optimization Indeed, there are now a number of drugs whose development was heavily influenced by or based on structure-based design and screening strategies, such as HIV protease inhibitors Nevertheless, there remain significant challenges in the application of these approaches, in particular in relation to current scoring schemes Here, we review key concepts and specific features of small-molecule-protein docking methods, highlight selected applications and discuss recent advances that aim to address the acknowledged limitations of established approaches

Palladium(II)‐katalysierte C‐H‐Aktivierung/C‐C‐Kreuzkupplung: Vielseitigkeit und Anwendbarkeit

Abstract: Katalyse mit Methode: Eine ganze Reihe katalytischer Palladiumsysteme fur die C-H-Aktivierung/C-C-Kupplung (siehe Schema) wurde in jungerer Zeit entwickelt. Ein besonderer Schwerpunkt ist die PdII-katalysierte Kupplung von C-H-Bindungen mit metallorganischen Reagentien durch PdII/Pd0-Katalysezyklen. Die Vielseitigkeit dieser Katalysemethode wird demonstriert, zudem werden offene Fragen sowie das Entwicklungspotenzial des Gebietes angesprochen. In den letzten zehn Jahren wurde die palladiumkatalysierte C-H-Aktivierung/C-C-Kupplung zu einer vielversprechenden katalytischen Umwandlung entwickelt. Allerdings sind die Moglichkeiten auf diesem Gebiet bisher noch nicht so umfangreich wie bei den Kreuzkupplungen, bei denen Aryl- und Alkylhalogenide eingesetzt werden. Dieser Aufsatz stellt vier ausfuhrlich untersuchte Katalysemethoden zur C-C-Bindungsbildung ausgehend von C-H-Bindungen vor: PdII/Pd0-, PdII/PdIV-, Pd0/PdII/PdIV- und Pd0/PdII-Katalyse. Auserdem werden neuere Entwicklungen bei der PdII-katalysierten Kupplung von C-H-Bindungen mit metallorganischen Reagentien durch einen PdII/Pd0-Katalysezyklus vorgestellt. Ungeachtet aller bisherigen Fortschritte verbleibt es eine wichtige Aufgabe, die Vielseitigkeit und Anwendbarkeit dieser Reaktionen auf eine breitere Grundlage zu stellen.

Integration of virtual and high-throughput screening.

Abstract: High-throughput and virtual screening are important components of modern drug discovery research. Typically, these screening technologies are considered distinct approaches, as one is experimental and the other is theoretical in nature. However, given their similar tasks and goals, these approaches are much more complementary to each other than often thought. Various statistical, informatics and filtering methods have recently been introduced to foster the integration of experimental and in silico screening and maximize their output in drug discovery. Although many of these ideas and efforts have not yet proceeded much beyond the conceptual level, there are several success stories and good indications that early-stage drug discovery will benefit greatly from a more unified and knowledge-based approach to biological screening, despite the many technical advances towards even higher throughput that are made in the screening arena.