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Medicinal chemistry and in particular "drug design" have often been perceived as more of an art than science. The many unknowns of human disease and the sheer complexity of chemical space render decision making in medicinal chemistry exceptionally demanding. Computational models can assist the medicinal chemist in this endeavour. Here, we provide an overview of recent examples of automated de novo molecular design, discuss the concepts and computational approaches involved, and dare to predict some of the possibilities and limitations of drug design with machine intelligence.
This article was published in the following journal.
Name: Angewandte Chemie (International ed. in English)
The case-crossover design may be useful for evaluating the clinical impact of drug-drug interactions in electronic healthcare data; however, experience with the design in this context is limited.
De novo drug discovery is still a challenge in the search for potent and selective modulators of therapeutically relevant target proteins. Here, we disclose the unexpected discovery of a peptidic liga...
Ocular drugs are usually delivered locally to the eye. Required drug loading, release rate, and ocular retention time of drug delivery systems depend on the potency, bioavailability, and clearance of ...
Medication adverse events are important and common yet are often not identified by clinicians. We evaluated an automated telephone surveillance system coupled with transfer to a live pharmacist to scr...
Proteins and ligands sample a conformational ensemble that governs molecular recognition, activity, and dissociation. In structure-based drug design, access to this conformational ensemble is critical...
The study compares automated settings (Intellivent) with protocolized settings of the ventilator after cardiac surgery. The settings concern the respiratory rate, the inspiratory and expir...
The investigators hypothesize that in a real-world population undergoing percutaneous coronary intervention (PCI) for de-novo stenoses in small native vessels with a diameter
The objective of the study is To verify the safety and efficacy of the MDT-4107 Drug-Eluting Coronary Stent in the treatment of de novo lesions in native coronary arteries with a reference...
Intro-stent restenosis, bifurcation lesions and small vascular lesion with diameter
This study is to assess the utility of high resolution 3D echo planar magnetic resonance spectroscopy (3D EPSI) in monitoring Novo-TTF response in glioblastoma multiforme (GBM) patients.
The molecular designing of drugs for specific purposes (such as DNA-binding, enzyme inhibition, anti-cancer efficacy, etc.) based on knowledge of molecular properties such as activity of functional groups, molecular geometry, and electronic structure, and also on information cataloged on analogous molecules. Drug design is generally computer-assisted molecular modeling and does not include pharmacokinetics, dosage analysis, or drug administration analysis.
An approach, process, or methodology which emphasizes credible evidence and the best available scientific knowledge, judiciously integrated to achieve the best possible outcomes in structural design. For example, the design of a new OUTPATIENT CLINIC might incorporate a review of published research on outpatient clinic design, decisions on similar past projects, along with interviews with staff and consumers.
Architecture, exterior and interior design, and construction of facilities other than hospitals, e.g., dental schools, medical schools, ambulatory care clinics, and specified units of health care facilities. The concept also includes architecture, design, and construction of specialized contained, controlled, or closed research environments including those of space labs and stations.
That segment of commercial enterprise devoted to the design, development, and manufacture of chemical products for use in the diagnosis and treatment of disease, disability, or other dysfunction, or to improve function.
The architecture, functional design, and construction of hospitals.
Clinical Approvals Clinical Trials Drug Approvals Drug Delivery Drug Discovery Generics Drugs Prescription Drugs In the fields of medicine, biotechnology and pharmacology, drug discovery is the process by which drugs are dis...
Pharmacy is the science and technique of preparing as well as dispensing drugs and medicines. It is a health profession that links health sciences with chemical sciences and aims to ensure the safe and effective use of pharmaceutical drugs. The scope of...