[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 …

Machine learning in scanning transmission electron microscopy

SV Kalinin, C Ophus, PM Voyles, R Erni… - Nature Reviews …, 2022 - nature.com
Scanning transmission electron microscopy (STEM) has emerged as a uniquely powerful
tool for structural and functional imaging of materials on the atomic level. Driven by …

Starcoder 2 and the stack v2: The next generation

A Lozhkov, R Li, LB Allal, F Cassano… - arxiv preprint arxiv …, 2024 - arxiv.org
The BigCode project, an open-scientific collaboration focused on the responsible
development of Large Language Models for Code (Code LLMs), introduces StarCoder2. In …

A critical overview of computational approaches employed for COVID-19 drug discovery

EN Muratov, R Amaro, CH Andrade, N Brown… - Chemical Society …, 2021 - pubs.rsc.org
COVID-19 has resulted in huge numbers of infections and deaths worldwide and brought
the most severe disruptions to societies and economies since the Great Depression …

Containers for computational reproducibility

D Moreau, K Wiebels, C Boettiger - Nature Reviews Methods Primers, 2023 - nature.com
The fast-paced development of computational tools has enabled tremendous scientific
progress in recent years. However, this rapid surge of technological capability also comes at …

The Open Innovation in Science research field: a collaborative conceptualisation approach

S Beck, C Bergenholtz, M Bogers… - Industry and …, 2022 - Taylor & Francis
Openness and collaboration in scientific research are attracting increasing attention from
scholars and practitioners alike. However, a common understanding of these phenomena is …

Rapid, selective heavy metal removal from water by a metal–organic framework/polydopamine composite

DT Sun, L Peng, WS Reeder, SM Moosavi… - ACS central …, 2018 - ACS Publications
Drinking water contamination with heavy metals, particularly lead, is a persistent problem
worldwide with grave public health consequences. Existing purification methods often …

Praziquantel for schistosomiasis: single-drug metabolism revisited, mode of action, and resistance

N Vale, MJ Gouveia, G Rinaldi… - Antimicrobial agents …, 2017 - journals.asm.org
Schistosomiasis, a major neglected tropical disease, affects more than 250 million people
worldwide. Treatment of schistosomiasis has relied on the anthelmintic drug praziquantel …

Making the collective knowledge of chemistry open and machine actionable

KM Jablonka, L Patiny, B Smit - Nature Chemistry, 2022 - nature.com
Large amounts of data are generated in chemistry labs—nearly all instruments record data
in a digital form, yet a considerable proportion is also captured non-digitally and reported in …

From open data to open science

R Ramachandran, K Bugbee… - Earth and Space …, 2021 - Wiley Online Library
The open science movement continues to gain momentum, attention, and discussion.
However, there are a number of different interpretations, viewpoints, and perspectives as to …