13 papers · ranked by Valyu relevance
María Andreína Francisco Rodríguez, Jordi Carreras Puigvert, Ola Spjuth
Microplates are indispensable in large-scale biomedical experiments but the physical location of samples and controls on the microplate can significantly affect the resulting data and quality metric values. We introduce a new method based on constraint programming for designing microplate layouts that reduces unwanted…
Christophe Klopp, Valentin Durante, Thomas Schiex, Simon de Givry
Actual versions of hifiasm often produce unbalanced haplotype contigs for autopolyploid genome assemblies. Adding a contraint on the distribution of proteins among haplotypes improves haplotype sizes and busco scores balances. Four species were used to benchmark this approach against hifiasm raw results. The script can…
A.J.R. Cotter
A simulator, ‘ECOLPS’ in R, is developed and trialed for ecological studies of closed aquatic ecosystems. Its constraint-based approach contrasts with function-based models widely applied in ecology. Total gross production (ΣGP) by ‘wild components’ (= species/life stages, grouped by ecological roles) is maximized…
Jorge Carrasco Muriel, Christopher Long, Nikolaus Sonnenschein
GEnome-scale Metabolic (GEM) models are knowledge bases of the reactions and metabolites of a particular organism. These GEM models allow for the simulation of the metabolism - e.g. calculating growth and production yields - based on the stoichiometry, reaction directionality and uptake rates of the metabolic network.…
Brian Hie, Salvatore Candido, Zeming Lin, Ori Kabeli + 4 more
Combining a basic set of building blocks into more complex forms is a universal design principle. Most protein designs have proceeded from a manual bottom-up approach using parts created by nature, but top-down design of proteins is fundamentally hard due to biological complexity. We demonstrate how the modularity and…
Ashwin Srinivasan, Tirtharaj Dash, A Baskar, Sanjay Kumar Dey + 1 more
Our interest is in the generation of “lead” molecules in early-stage drug design. Leads are small molecules (ligands) that can bind to a part of pre-specified target and also satisfy multiple physico-chemical constraints. We propose using techniques developed in Inductive Logic Programming (ILP) to identify a logical…
Conor F. Hayes, Steven A. Magana-Zook, Andre Gonçalves, Ahmet Can Solak + 2 more
We propose a novel approach for antibody library design that combines deep learning and multi-objective linear programming with diversity constraints. Our method leverages recent advances in sequence and structure-based deep learning for protein engineering to predict the effects of mutations on antibody properties.…
Kexin Niu, Maxat Kulmanov, Robert Hoehndorf
Current machine learning methods for enzyme function prediction primarily treat proteins as independent entities, ignoring the metabolic context in which they operate. This reductionist approach often generates biologically implausible annotations that fail to satisfy stoichiometric or thermodynamic constraints. While…
Daniel Machado
Genome-scale metabolic modeling is a powerful framework for predicting metabolic phenotypes of any organism with an annotated genome. For two decades, this framework has been used for rational design of microbial cell factories. In the last decade, the range of applications has exploded, and new frontiers have emerged…
Juan Prada, Johannes Balkenhol, Özge Osmanoglu, Maral Afshar + 6 more
Decisions in biology happen fast and are driven by evolution to optimize survival chances. In platelets, this is achieved by organizing signaling cascades into rapid decision-funnels with modulatory crosstalk. We show that network decision processes underlying cellular decisions are tough to solve (equivalent to…
Henri Schmidt, Benjamin J. Raphael
Reconstructing unobserved ancestral states of a phylogenetic tree provides insight into the history of evolving systems and is one of the fundamental problems in phylogenetics. For a fixed phylogenetic tree, the most parsimonious ancestral reconstruction – a solution to the small parsimony problem – can be efficiently…
Josh A. Taylor, Alain Rapaport, Denis Dochain
Polyhedral models of metabolic networks are computationally tractable and can predict some cellular functions. A longstanding challenge is incorporating metabolites without losing tractability. In this paper, we do so using a new second-order cone representation of the Michaelis-Menten kinetics. The resulting model…
Boya Wang, Cameron Chalk, David Doty, David Soloveichik
Synthetic molecular information processing is typically designed through programming kinetic pathways, so that molecules bind, unbind, or incur conformational changes in some desired order. In DNA nanotechnology, this paradigm is exemplified by strand displacement cascades that control signal transmission through…