[HTML][HTML] Computer-aided drug design and drug discovery: a prospective analysis

SK Niazi, Z Mariam - Pharmaceuticals, 2023‏ - mdpi.com
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 …

[HTML][HTML] A guide to in silico drug design

Y Chang, BA Hawkins, JJ Du, PW Groundwater… - Pharmaceutics, 2023‏ - mdpi.com
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 …

Open graph benchmark: Datasets for machine learning on graphs

W Hu, M Fey, M Zitnik, Y Dong, H Ren… - Advances in neural …, 2020‏ - proceedings.neurips.cc
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 …

Deep eutectic solvents for boosting electrochemical energy storage and conversion: a review and perspective

J Wu, Q Liang, X Yu, QF Lü, L Ma, X Qin… - Advanced Functional …, 2021‏ - Wiley Online Library
The pursuit of sustainable energy utilization arouses increasing interest in efficiently
producing durable battery materials and catalysts with minimum environmental impact. As …

Emerging trends in polymerization-induced self-assembly

NJW Penfold, J Yeow, C Boyer, SP Armes - ACS Macro Letters, 2019‏ - ACS Publications
In this Perspective, we summarize recent progress in polymerization-induced self-assembly
(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 …

Microfluidics for drug development: from synthesis to evaluation

Y Liu, L Sun, H Zhang, L Shang, Y Zhao - Chemical reviews, 2021‏ - ACS Publications
Drug development is a long process whose main content includes drug synthesis, drug
delivery, and drug evaluation. Compared with conventional drug development procedures …

Designing all-solid-state batteries by theoretical computation: a review

S Zhang, J Ma, S Dong, G Cui - Electrochemical Energy Reviews, 2023‏ - Springer
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 …

Computational approaches for organic semiconductors: from chemical and physical understanding to predicting new materials

V Bhat, CP Callaway, C Risko - Chemical Reviews, 2023‏ - ACS Publications
While a complete understanding of organic semiconductor (OSC) design principles remains
elusive, computational methods─ ranging from techniques based in classical and quantum …

Artificial intelligence in drug discovery: applications and techniques

J Deng, Z Yang, I Ojima, D Samaras… - Briefings in …, 2022‏ - academic.oup.com
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 …