04560nam a22003734u 450000100220000000300060002200500170002800700150004500800410006002000300010102400310013104100080016224501400017025000060031026000160031626400160033230000120034833600260036033700260038633800360041234700210044834700080046952029690047765000410344665000490348765000280353665302130356470000370377770000280381477600360384285600640387885601020394285601420404410.1002/9783527840748Wiley20251030120309.0cr nn 008mam|a240119t2024||||xxu    fs|   |0|| 0|eng||  a9783527840748qelectronic7 a10.1002/97835278407482doi  aeng00aComputational Drug DiscoverybMethods and Applicationsh[electronic resource]cEdited by Vasanthanathan Poongavanam, Vijayan Ramaswamy.  a1  bWileyc2024 1bWileyc2024  a736pp.;  atextbtxt2rdacontent  acomputerbc2rdamedia  aonline resourcebcr2rdacarrier  atext file2rdaft  bPDF  aComputational Drug Discovery A comprehensive resource that explains a wide array of computational technologies and methods driving innovation in drug discovery Computational Drug Discovery: Methods and Applications (2 volume set) covers a wide range of cutting-edge computational technologies and computational chemistry methods that are transforming drug discovery. The book delves into recent advances, particularly focusing on artificial intelligence (AI) and its application for protein structure prediction, AI-enabled virtual screening, and generative modeling for compound design. Additionally, it covers key technological advancements in computing such as quantum and cloud computing that are driving innovations in drug discovery. Furthermore, dedicated chapters that addresses the recent trends in the field of computer aided drug design, including ultra-large-scale virtual screening for hit identification, computational strategies for designing new therapeutic modalities like PROTACs and covalent inhibitors that target residues beyond cysteine are also presented. To offer the most up-to-date information on computational methods utilized in Computational Drug Discovery, it covers chapters highlighting the use of molecular dynamics and other related methods, application of QM and QM/MM methods in computational drug design, and techniques for navigating and visualizing the chemical space, as well as leveraging big data to drive drug discovery efforts. The book is thoughtfully organized into eight thematic sections, each focusing on a specific computational method or technology applied to drug discovery. Authored by renowned experts from academia, pharmaceutical industry, and major drug discovery software providers, it offers an overview of the latest advances in computational drug discovery. Key topics covered in the book include: Application of molecular dynamics simulations and related approaches in drug discovery The application of QM, hybrid approaches such as QM/MM, and fragment molecular orbital framework for understanding protein-ligand interactions Adoption of artificial intelligence in pre-clinical drug discovery, encompassing protein structure prediction, generative modeling for de novo design, and virtual screening. Techniques for navigating and visualizing the chemical space, along with harnessing big data to drive drug discovery efforts. Methods for performing ultra-large-scale virtual screening for hit identification. Computational strategies for designing new therapeutic models, including PROTACs and molecular glues. In silico ADMET approaches for predicting a variety of pharmacokinetic and physicochemical endpoints. The role of computing technologies like quantum computing and cloud computing in accelerating drug discovery This book will provide readers an overview of the latest advancements in Computational Drug Discovery and serve as a valuable resource for professionals engaged in drug discovery. 4aPharmaceutical & Medicinal Chemistry 4aComputational Chemistry & Molecular Modeling 4aArtificial Intelligence00aProtein structure prediction: ligand based virtual screening; structure based virtual screening; multi-parameter optimization; generative chemistry; computer-aided synthesis planning; Quantum computing; ADMET1 aPoongavanam, Vasanthanathan4edt1 aRamaswamy, Vijayan4edt08iPrinted edition:z978352735166440uhttps://doi.org/10.1002/9783527840748aWiley Online Library40uhttps://onlinelibrary.wiley.com/action/showBook?doi=10.1002%2F9783527840748aWiley Online Library423Cover Imageuhttps://onlinelibrary.wiley.com/cms/asset/00bad48e-765f-4173-8d2d-4219cc3910a9/9783527840748.cover.gifaWiley Online Library