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Diffusion Models in De Novo Drug Design
Journal of Chemical Information and ModelingDiffusion models have emerged as powerful tools for molecular generation, particularly in the context of 3D molecular structures. Inspired by nonequilibrium statistical physics, these models can generate 3D molecular structures with specific properties ...
Amira Alakhdar +2 more
semanticscholar +1 more source
Clinical Pharmacology & Therapeutics, 2016
The concepts behind current “designer drugs” are not new. For several centuries, chemical synthesis has made drugs more specific and more selective. However, headline designer drugs now are different and a serious public health problem because they are illicit unregulated chemical knockoffs of approved psychoactive stimulant, sedative, or perception ...
openaire +2 more sources
The concepts behind current “designer drugs” are not new. For several centuries, chemical synthesis has made drugs more specific and more selective. However, headline designer drugs now are different and a serious public health problem because they are illicit unregulated chemical knockoffs of approved psychoactive stimulant, sedative, or perception ...
openaire +2 more sources
Dose Predictions for Drug Design.
Journal of Medicinal Chemistry, 2020The efficacious dose of a drug is perhaps the most holistic metric reflecting its therapeutic potential. Dose is predicted at many stages in drug discovery and development.
T. Maurer +3 more
semanticscholar +1 more source
2010
Structure-based (SBDD) and ligand-based (LBDD) drug design are extremely important and active areas of research in both the academic and commercial realms. This book provides a complete snapshot of the field of computer-aided drug design and associated experimental approaches.
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Structure-based (SBDD) and ligand-based (LBDD) drug design are extremely important and active areas of research in both the academic and commercial realms. This book provides a complete snapshot of the field of computer-aided drug design and associated experimental approaches.
openaire +2 more sources
Binding affinity in drug design: experimental and computational techniques
Expert Opinion on Drug Discovery, 2019Introduction: In pharmaceutical design where future drugs are developed by targeting a specific chosen protein, the evaluation of ligand affinity is crucial.
V. Kairys +4 more
semanticscholar +1 more source
Automated De Novo Drug Design: Are We Nearly There Yet?
Angewandte Chemie, 2019Medicinal chemistry and, in particular, drug design have often been perceived as more of an art than a science. The many unknowns of human disease and the sheer complexity of chemical space render decision making in medicinal chemistry exceptionally ...
G. Schneider, D. E. Clark
semanticscholar +1 more source
Antibody–drug conjugates: Smart chemotherapy delivery across tumor histologies
Ca-A Cancer Journal for Clinicians, 2022Paolo Tarantino +2 more
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