Drug design, often referred to as rational drug design or simply rational design, is the inventive process of finding new medications based on the knowledge of a biological target. The drug is most commonly an organic small molecule that activates or inhibits the function of a biomolecule such as a protein, which in turn results in a therapeutic benefit to the patient. In the most basic sense, drug design involves the design of molecules that are complementary in shape and charge to the biomolecular target with which they interact and therefore will bind to it. Drug design frequently but not necessarily relies on computer modeling techniques. This type of modeling is sometimes referred to as computer-aided drug design. Finally, drug design that relies on the knowledge of the three-dimensional structure of the biomolecular target is known as structure-based drug design. In addition to small molecules, biopharmaceuticals including peptides and especially therapeutic antibodies are an increasingly important class of drugs and computational methods for improving the affinity, selectivity, and stability of these protein-based therapeutics have also been developed.
Sample Chapter(s)
Preface (48 KB)
Components of the Book:
- Chapter1
Advances in De Novo Drug Design: From Conventional to Machine Learning Methods
- Chapter2
Chalcone Derivatives: Promising Starting Points for Drug Design
- Chapter3
Metal complexes in cancer therapy – an update from drug design perspective
- Chapter4
Chalcones as a basis for computer-aided drug design: innovative approaches to tackle malaria
- Chapter5
Concepts and Core Principles of Fragment-Based Drug Design
- Chapter6
The Significance of Chirality in Drug Design and Development
- Chapter7
Quantum mechanics implementation in drug-design workflows: does it really help?
- Chapter8
An Updated Review of Computer-Aided Drug Design and Its Application to COVID-19
- Chapter9
Computer Aided Drug Design and its Application to the Development of Potential Drugs for Neurodegenerative Disorders
- Chapter10
Structure-Based Drug Design Studies Toward the Discovery of Novel Chalcone Derivatives as Potential Epidermal Growth Factor Receptor (EGFR) Inhibitors
- Chapter11
Computational methods in drug design: Modeling G protein-coupled receptor monomers, dimers, and oligomers
- Chapter12
The impact of crystallization conditions on structure‐based drug design: A case study on the methylene blue/acetylcholinesterase complex
- Chapter13
Halogen-directed drug design for Alzheimer’s disease: a combined density functional and molecular docking study
- Chapter14
Drug design and repurposing with DockThor-VS web server focusing on SARS-CoV-2 therapeutic targets and their non-synonym variants
- Chapter15
Assemble-And-Match: A Novel Hybrid Tool for Enhancing Education and Research in Rational Structure Based Drug Design
Readership:
Students, academics, teachers and other people attending or interested in Advances in Drug Design.
Varnavas D. Mouchlis
Varnavas D. Mouchlis
Department of ChemoInformatics, NovaMechanics Ltd., Nicosia 1046, Cyprusvvv
Angela Serra
Angela Serra
Faculty of Medicine and Health Technology, Tampere University, 33520 Tampere, Finland
Eugene N. Muratov
Eugene N. Muratov
Laboratory for Molecular Modeling, Eshelman School of Pharmacy, University of North Carolina, Chapel Hill, NC 27955-7568, USA
Marilia NN Lima
Marilia NN Lima
LabMol, Laboratory for Molecular Modeling & Drug Design, Faculty of Pharmacy, Federal University of Goiás, Rua 240, Qd. 87, Goiania, GO 74605-170, Brazil
W.H. Brooks
W.H. Brooks
High Throughput Screening and Chemistry Core and Drug Discovery Program, H. Lee Moffitt Cancer Center & Research Institute, Tampa, 33612 Florida, USA
and more...