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"The number-one reference on the topic now contains a wealth of new data. The entire relevant literature over the past six years has been painstakingly surveyed, resulting in hundreds of new descriptors being added to the list, and some 3,000 new references in the bibliography section. Volume 1 contains an alphabetical listing of more than 3300 descriptors and related terms for chemoinformatic analysis of chemical compound properties, while the second volume lists over 6,000 references selected from 450 journals. To make the data even more accessible, the introductory section has been completely re-written and now contains several "walk-through" reading lists of selected keywords for novice users."

"Molecular pathology offers tools and techniques that can greatly enhance the drug discovery and development process, helping to make the promises of personalized medicine a reality. Molecular Pathology in Drug Discovery and Development provides an unmatched guide to this cutting-edge discipline and its applications to pharmaceutical science.With contributions from leading lights in drug discovery, drug development, and molecular pathology balanced by a consistent editorial approach, this reference offers both an overview of molecular pathology and a close look at the methods as they are applied to the process of drug discovery and development. Presented as steps in the drug development process, the coverage includes the use of molecular pathology to :

• Identify and validate new drug candidates
• Enhance transcriptional profiling to better find and validate biomarkers
• Assess toxicology
• Employ toxicogenomics to identify genes relevant to the safety of compounds
• Identify correct doses for different drugs
• Identify patients for treatment
• Develop molecular therapies
• Further the new techniques of Immunohistochemistry and Immunofluorescence

With many tests and treatments already working today, drug research and development using molecular pathology has shown itself an extremely fruitful area. Molecular pathology in drug Discovery and development gives practitioners an up-to-date resource on this highly active discipline and its role in furthering pharmaceutical research."

"ABSTRAKLeukemia merupakan salah satu jenis kanker dengan jumlah kematian yang cukup tinggi. Salah satu jenis dari leukemia adalah chronic myeloid leukemia CML . Penyakit ini dapat dideteksi dengan kehadiran gen BCR-ABL. Protein ini yang menyebabkan fosforilasi beberapa molekul sehingga dapat mengakibatkan CML. Oleh sebab itu, protein ini dapat dijadikan sebagai target penting dalam penemuan obat utuk leukemia, khususnya jenis CML. Metode yang digunakan pada penelitian secara in silicoini adalah metode penapisan virtual berbasis farmakofor pharmacophore-basedvirtual screening dan Protein-Ligan Interaction Fingerprint PLIF . Senyawa inhibitor yang digunakan adalah senyawa in vitroyang diunduh dari pangkalan data ZINC15. Penelitian ini akan melakukan penambatan molekul molecular docking terhadap inhibitor pada sisi aktif protein target. Selanjutnya, senyawa inhibitor terbaik akan dilakukan uji farmakologi dan uji efek kesehatan untuk dapat dijadikan sebagai kandidat obat. Hasil dari penelitian ini didapatkan 3 ligan senyawa in vitro yang dapat dijadikan kandidat obat terbaik untuk menginhibisi gen BCR-ABL pada protein ABL1 Kinase.

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ABSTRACTLeukemia is one type of cancer with high number of deaths. Chronic myeloid leukemia CML is one type of leukemia. BCR ABL is a gene that can be a biomarker for this disease. This protein causes the phosphorylation of some molecules that cause CML. Therefore, this protein can be an important target in the discovery of drugs for leukemia, especially CML. Pharmacophore based virtual screening and Protein Ligand Interaction Fingerprint PLIF is the method that we used in this research. We downloaded the inhibitor from ZINC15 database and then we do a molecular docking simulation to know the protein ligand interaction. In the last step, we do a pharmacological properties test and health effects get to be used as drug candidates. The results of this study obtained 3 ligand of in vitrocompounds that can be used as the best drug candidate to inhibit the BCR ABL gene in the ABL1 Kinase protein."

"The lock-and-key principle formulated by Emil Fischer as early as the end of the 19th century has still not lost any of its significance for the life sciences. The basic aspects of ligand-protein interaction may be summarized under the term 'molecular recognition' and concern the specificity as well as stability of ligand binding. Molecular recognition is thus a central topic in the development of active substances, since stability and specificity determine whether a substance can be used as a drug. Nowadays, computer-aided prediction and intelligent molecular design make a large contribution to the constant search for, e. g., improved enzyme inhibitors, and new concepts such as that of pharmacophores are being developed."

"This handbook provides the first-ever inside view of today's integrated approach to rational drug design. Chemoinformatics experts from large pharmaceutical companies, as well as from chemoinformatics service providers and from academia demonstrate what can be achieved today by harnessing the power of computational methods for the drug discovery process. With the user rather than the developer of chemoinformatics software in mind, this book describes the successful application of computational tools to real-life problems and presents solution strategies to commonly encountered problems. It shows how almost every step of the drug discovery pipeline can be optimized and accelerated by using chemoinformatics tools-from the management of compound databases to targeted combinatorial synthesis, virtual screening and efficient hit-to-lead transition. "

"Over the past two decades the benefits of label-free biosensor analysis have begun to make an impact in the market, and systems are beginning to be used as mainstream research tools in many drug discovery laboratories. Label-free technologies for drug discovery summarises the latest and emerging developments in label-free detection systems, their underlying technology principles and end-user case studies that reveal the power and limitations of label-free in all areas of drug discovery.Label-free technologies discussed include SPR, NMR, high-throughput mass spectrometry, resonant waveguide plate-based screening, transmitted-light imaging, isothermal titration calorimetry, optical and impedance cell-based assays and other biophysical methods. The technologies are discussed in relation to their use as screening technologies, high-content technologies, hit finding and hit validation strategies, mode of action and ADME/T, access to difficult target classes, cell-based receptor/ligand interactions particularly orphan receptors, and antibody and small molecule affinity and kinetic analysis. Label-Free Technologies For Drug Discovery is an essential guide to this emerging class of tools for researchers in drug discovery and development, particularly high-throughput screening and compound profiling teams, medicinal chemists, structural biologists, assay developers, ADME/T specialists, and others interested in biomolecular interaction analysis."