The drug discovery process is long and costly, and often unsuccessful. Companies are increasingly turning to computer-aided drug design (CADD) and artificial intelligence models to aid the discovery, optimization and analysis of biologically active molecules and therapeutics.
CADD techniques are commonly used by pharmaceutical companies in drug discovery to reduce costs, increase the hit rate of novel lead compounds and guide lead optimization. Techniques can be applied at any stage in the drug discovery pipeline, and these include: homology modelling, ligand-based virtual screening, de novo design, pharmacophore modelling and QSAR studies.
This spotlight will aim to highlight recent developments in computer-aided drug design and notable ways in which computational chemistry is being used in drug discovery. We will take a look at the methods utilized in computational medicinal chemistry, as well as notable drugs designed with the aid of CADD, big data in medicinal chemistry and the rise of artificial intelligence in drug discovery.
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Interviews and opinion
- ADME/T on the Fly: Osiris as a SAR Sandbox?
- Combining human thinking with computer tactics: the future of medicinal chemistry?
- Computational chemical biology: the intersection between chemical biology and computational chemistry
- Using artificial intelligence to predict outcomes of organic chemistry
- Active search for computer-aided drug design
- A peek behind the paper with Jonna Stålring
- Bridging the gap between discovery and development
Thank you to all those who took part in our survey and shares their thoughts on computer-aided drug design and the rise of artificial intelligence. The results will be shared in an infographic soon!
- Computational scaffold hopping: cornerstone for the future of drug design?
- Perspective: the benefits of in silico modeling to identify possible small-molecule drugs and their off-target interactions
- PAIN(S) relievers for medicinal chemists: how computational methods can assist in hit evaluation
- AI can drive cars and play chess better than the masters, but can it really aid medicinal chemistry? Quantum crystallography in medicinal chemistry
- Confident application of a global human liver microsomal activity QSAR
- World-first fully automated drug discovery facility announced
- Machine learning paves the way to more potent therapeutics
- “The Google Maps of drugs”: new online service allows researchers to navigate chemical space
- Novel method to improve potency of potential drugs
- Collaboration seeks to harness quantum computing for drug discovery
- The rise of the robotic scientist