AIMC Topic: Drug Design
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Summarizing and visualizing structural changes during the evolution of biomedical ontologies using a Diff Abstraction Network.
Journal of biomedical informatics
Jun 3, 2015
Biomedical ontologies are a critical component in biomedical research and practice. As an ontology evolves, its structure and content change in response to additions, deletions and updates. When editing a biomedical ontology, small local updates may ...
Fully-automated synthesis of 16β-(18)F-fluoro-5α-dihydrotestosterone (FDHT) on the ELIXYS radiosynthesizer.
Applied radiation and isotopes : including data, instrumentation and methods for use in agriculture, industry and medicine
May 21, 2015
Noninvasive in vivo imaging of androgen receptor (AR) levels with positron emission tomography (PET) is becoming the primary tool in prostate cancer detection and staging. Of the potential (18)F-labeled PET tracers, (18)F-FDHT has clinically shown to...
Machine-learning scoring functions for identifying native poses of ligands docked to known and novel proteins.
BMC bioinformatics
Apr 17, 2015
BACKGROUND: Molecular docking is a widely-employed method in structure-based drug design. An essential component of molecular docking programs is a scoring function (SF) that can be used to identify the most stable binding pose of a ligand, when boun...
A comparative study of family-specific protein-ligand complex affinity prediction based on random forest approach.
Journal of computer-aided molecular design
Dec 20, 2014
The assessment of binding affinity between ligands and the target proteins plays an essential role in drug discovery and design process. As an alternative to widely used scoring approaches, machine learning methods have also been proposed for fast pr...
Applying machine learning techniques for ADME-Tox prediction: a review.
Expert opinion on drug metabolism & toxicology
Dec 2, 2014
INTRODUCTION: Pharmacokinetics involves the study of absorption, distribution, metabolism, excretion and toxicity of xenobiotics (ADME-Tox). In this sense, the ADME-Tox profile of a bioactive compound can impact its efficacy and safety. Moreover, eff...
Qsarna: An Online Tool for Smart Chemical Space Navigation in Drug Design.
Journal of chemical information and modeling
Aug 11, 2025
Drug discovery is a lengthy and resource-intensive process that requires innovative computational techniques to expedite the transition from laboratory research to life-saving medications. Here, we introduce Qsarna, a comprehensive online platform th...
Harnessing computational technologies to facilitate antibody-drug conjugate development.
Nature chemical biology
Aug 1, 2025
Antibody-drug conjugates (ADCs) represent a powerful therapeutic approach for the treatment of a range of cancers. They merge the toxicity of known chemical agents with the specificity of monoclonal antibodies, thereby maximizing efficacy while minim...
Multi-Target Drug Design in Alzheimer's Disease Treatment: Emerging Technologies, Advantages, Challenges, and Limitations.
Pharmacology research & perspectives
Aug 1, 2025
Alzheimer's disease (AD) is a complex and multifactorial neurodegenerative disorder, recognized as the most prevalent form of dementia. It is characterized by multiple pathological processes, including amyloid-beta accumulation, neurofibrillary tangl...
First report on analysis of chemical space, scaffold diversity, critical structural features of HDAC11 inhibitors.
Molecular diversity
Aug 1, 2025
In the histone deacetylase (HDAC) family, HDAC11 is the smallest and a single member under the class IV subtype. It is important as a drug target mainly in cancer, inflammatory and autoimmune diseases. The design and development of selective HDAC11 i...
In silico design strategies for tubulin inhibitors for the development of anticancer therapies.
Expert opinion on drug discovery
Aug 1, 2025
INTRODUCTION: Microtubules, composing of α, β-tubulin dimers, are important for cellular processes like proliferation and transport, thereby they become suitable targets for research in cancer. Existing candidates often exhibit off-target effects, ne...
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