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[HTML][HTML] Computer-aided drug design and drug discovery: a prospective analysis
In the dynamic landscape of drug discovery, Computer-Aided Drug Design (CADD) emerges
as a transformative force, bridging the realms of biology and technology. This paper …
as a transformative force, bridging the realms of biology and technology. This paper …
[HTML][HTML] A guide to in silico drug design
The drug discovery process is a rocky path that is full of challenges, with the result that very
few candidates progress from hit compound to a commercially available product, often due …
few candidates progress from hit compound to a commercially available product, often due …
Open graph benchmark: Datasets for machine learning on graphs
Abstract We present the Open Graph Benchmark (OGB), a diverse set of challenging and
realistic benchmark datasets to facilitate scalable, robust, and reproducible graph machine …
realistic benchmark datasets to facilitate scalable, robust, and reproducible graph machine …
Deep eutectic solvents for boosting electrochemical energy storage and conversion: a review and perspective
The pursuit of sustainable energy utilization arouses increasing interest in efficiently
producing durable battery materials and catalysts with minimum environmental impact. As …
producing durable battery materials and catalysts with minimum environmental impact. As …
Emerging trends in polymerization-induced self-assembly
In this Perspective, we summarize recent progress in polymerization-induced self-assembly
(PISA) for the rational synthesis of block copolymer nanoparticles with various …
(PISA) for the rational synthesis of block copolymer nanoparticles with various …
AI is a viable alternative to high throughput screening: a 318-target study
Scientific reports, 2024 - nature.com
High throughput screening (HTS) is routinely used to identify bioactive small molecules. This
requires physical compounds, which limits coverage of accessible chemical space …
requires physical compounds, which limits coverage of accessible chemical space …
Microfluidics for drug development: from synthesis to evaluation
Drug development is a long process whose main content includes drug synthesis, drug
delivery, and drug evaluation. Compared with conventional drug development procedures …
delivery, and drug evaluation. Compared with conventional drug development procedures …
Designing all-solid-state batteries by theoretical computation: a review
All-solid-state batteries (ASSBs) with solid-state electrolytes and lithium-metal anodes have
been regarded as a promising battery technology to alleviate range anxiety and address …
been regarded as a promising battery technology to alleviate range anxiety and address …
Computational approaches for organic semiconductors: from chemical and physical understanding to predicting new materials
While a complete understanding of organic semiconductor (OSC) design principles remains
elusive, computational methods─ ranging from techniques based in classical and quantum …
elusive, computational methods─ ranging from techniques based in classical and quantum …
Artificial intelligence in drug discovery: applications and techniques
Artificial intelligence (AI) has been transforming the practice of drug discovery in the past
decade. Various AI techniques have been used in many drug discovery applications, such …
decade. Various AI techniques have been used in many drug discovery applications, such …