13 papers · ranked by Valyu relevance
Dominique Sydow, Jaime Rodríguez-Guerra, Talia B. Kimber, David Schaller + 7 more
Computational pipelines have become a crucial part of modern drug discovery campaigns. Setting up and maintaining such pipelines, however, can be challenging and time-consuming --- especially for novice scientists in this domain. TeachOpenCADD is a platform that aims to teach domain-specific skills and to provide…
Gustavo Schiavone Crestana, Ubiratan da Silva Batista, Michelli Inácio Gonçalves Funnicelli, Larissa Graciano Braga + 9 more
The rapid evolution of high-throughput technologies in biosciences has generated diverse and voluminous datasets, requiring bioscientists to develop data manipulation and analysis skills. Python, known for its versatility and powerful libraries, has become a crucial tool for managing these datasets. However, there is a…
Anupam Ojha, Lane Votapka, Gary Huber, Shang Gao + 1 more
SEEKR2 (Simulation enabled estimation of kinetic rates v. 2) is a powerful and versatile software tool designed to computationally estimate the kinetics and thermodynamics of complex molecular processes, particularly emphasizing the process of receptor-ligand binding and unbinding. We present a suite of tutorials for…
Anthony T. Bogetti, Jeremy M. G. Leung, John D. Russo, She Zhang + 11 more
We present six advanced tutorials instructing users in the best practices of using key new features and plugins/extensions of the WESTPA 2.0 software package, which consists of major upgrades for enabling applications of the weighted ensemble (WE) path sampling strategy to even larger systems and/or slower processes.…
Lucy Moctezuma, Lorena Benitez Rivera, Florentine van Nouhuijs, Faye Orcales + 4 more
This manuscript describes the development of a module that is part of a learning platform named “NIGMS Sandbox for Cloud-based Learning” https://github.com/NIGMS/NIGMS-Sandbox. The overall genesis of the Sandbox is described in the editorial NIGMS Sandbox at the beginning of this Supplement. This module delivers…
Rebecca Brunk, Kriti Shukla, Bryant Hutson, Yue Wang + 7 more
Genomic sequencing and other big biological data is unquestionably of paramount value, however the success in recruiting highly skilled individuals with diverse backgrounds has been limited. A main reason for this deficiency could be due to the lack of educational resources and early exposure to the field. With the…
Matteo De Matola, Giorgio Arcara
Convolutional neural networks (CNNs) are a class of artificial neural networks (ANNs). Since the early 2010s, they have been widely adopted as models of primate vision and classifiers of neuroimaging data, becoming relevant for a wealth of neuroscientific fields. However, the majority of neuroscience researchers come…
Knut Rand, Ivar Grytten, Milena Pavlovic, Chakravarthi Kanduri + 1 more
Python is a popular and widespread programming language for scientific computing, in large part due to the powerful array programming library NumPy, which makes it easy to write clean, vectorized and efficient code for handling large datasets. A challenge with using array programming for biological data is that the…
Vincent Noël, Aurélien Naldi, Laurence Calzone, Loic Paulevé + 1 more
This tutorial provides stepwise instructions to install the 20 tools integrated in the CoLoMoTo software suite, to develop reproducible dynamical analyses of logical models of complex biological molecular networks. The tutorial specifically focuses on the analysis of a previously published model of the regulatory…
Martin Seifrid, Felix Strieth-Kalthoff, Mohammad Haddadnia, Tony Wu + 7 more
We introduce Chemspyd, a lightweight, open-source Python package for operating the popular laboratory robotic platforms from Chemspeed Technologies. As an add-on to the existing proprietary software suite, Chemspyd enables dynamic communication with the automated platform, laying the foundation for its modular…
Authors not listed
With the rapid growth of chemical data and information, there is an increasing need for chemistry undergraduates to master Python tools for analyzing large chemical datasets and extracting key or feature information. Currently, more than 100,000 types of metal-organic frameworks (MOFs), as the material recently awarded…
Dimitar Georgiev, Simon Vilms Pedersen, Ruoxiao Xie, Álvaro Fernández-Galiana + 2 more
Raman spectroscopy is a non-destructive and label-free chemical analysis technique, which plays a key role in the analysis and discovery cycle of various branches of science. Nonetheless, progress in Raman spectroscopic analysis is still impeded by the lack of software, methodological and data standardisation, and the…
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Bayesian optimization (BO) has become increasingly important for experimental optimization across scientific domains, yet implementing BO pipelines requires significant programming expertise and familiarity with specialized frameworks. This creates a barrier for domain experts who could benefit from BO but lack the…