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Poster
Building machine learning models using relevant features
Building accurate ML models with relevant features and Boruta algorithm. Feature selection,...
Compliance screen of 45M compounds in a weekend
Handling large collections of molecules? You need robust cheminformatics tools to identify...
Shrinking the haystack: an overarching search in chemical databases
Drug discovery is a knowledge-intensive process in which having the right information at hand can...
Design, selection and in vitro evaluation of potential, small-molecule complement C1s inhibitors
The complement system (CS) is a key component of innate immunity, which is involved in several...
Allosteric inhibitors targeting 5’-nucleotidases to restore the antitumor therapy efficacy
In humans, eight 5'-nucleotidases catalyze the hydrolysis of nucleoside 5'-monophosphates into...
Simultaneous Detection of Oxygen and Hydrogen Peroxide on Fluorine Doped Tin Oxide Electrodes
Hydrogen peroxide is an unstable oxidizer that occurs naturally in the marine environment. In...
Deep metabolome annotation and the necessity of a thought experiment
The metabolome of an organism consists in the totality of the small molecules present in this...
Chemical Intelligence That Makes Hidden Knowledge Effortlessly Reachable
The knowledge, that is being produced and stored in the forms of reports, patents and scientific...
Design Hub for early phase drug discovery
Drug discovery is an iterative process of hypothesis construction relying on observations and...
Escape from 'availability bias' in compound design
Small molecule design is an information demanding activity, since all relevant knowledge is to be...
Sprouting out new ideas from knowledge ground
We present a platform supporting the design of novel compounds by collecting the right amount of...