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Advancing Drug Discovery via Artificial Intelligence

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Publications associées (56)

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Multidisciplinary Preclinical Investigations on Three Oxamniquine Analogues as New Drug Candidates for Schistosomiasis

Ursula Röthlisberger, François Louis Mouvet

Schistosomiasis is a disease of poverty affecting millions of people. Praziquantel (PZQ), with its strengths and weaknesses, is the only treatment available. We previously reported findings on three lead compounds derived from oxamniquine (OXA), an old ant ...

WILEY-V C H VERLAG GMBH2020

Self-supervised air quality estimation with graph neural network assistance and attention enhancement

Thanh Trung Huynh

The rapid progress of industrial development, urbanization, and traffic has caused air quality degradation that negatively affects human health and environmental sustainability, especially in developed countries. However, due to the limited number of senso ...

2024

Enhancing the Signaling of GPCRs via Orthosteric Ions

Horst Arthur Vogel, Shuguang Yuan

G protein-coupled receptors play essential roles in cellular processes such as neuronal signaling, vision, olfaction, tasting, and metabolism. As GPCRs are the most important drug targets, understanding their interactions with ligands is of utmost importan ...

AMER CHEMICAL SOC2020

Marker-Free Automatic Quantification of Drug-Treated Cardiomyocytes with Digital Holographic Imaging

Pierre Marquet, Gerardo Turcatti, Benjamin Rappaz, Fabien Kuttler, Bokyoung Kim

We use quantitative phase digital holographic microscopy (QP-DHM) to image and quantify the beating movement of cardiomyocytes, derived from induced pluripotent stem cells (iPSCs), in control and drug-treated conditions. The development of an analysis algo ...

AMER CHEMICAL SOC2020

Machine learning-aided generative molecular design

Philippe Schwaller, Jeff Guo

Machine learning has provided a means to accelerate early-stage drug discovery by combining molecule generation and filtering steps in a single architecture that leverages the experience and design preferences of medicinal chemists. However, designing mach ...

Nature Portfolio2024

Augmented Memory: Sample-Efficient Generative Molecular Design with Reinforcement Learning

Philippe Schwaller, Jeff Guo

Sample efficiency is a fundamental challenge in de novo molecular design. Ideally, molecular generative models should learn to satisfy a desired objective under minimal calls to oracles (computational property predictors). This problem becomes more apparen ...

Amer Chemical Soc2024

Experimental And Theoretical Insight Into Formulations Based On Poly(Vinyl Alcohol Boric Acid) And Diclofenac Sodium Salt

Maria-Alexandra Paun

A series of three formulations were prepared in view of experimental and theoretical investigation of their drug release potential. The morphology of the film formulations, in terms of distribution of drug into the polymeric matrix and the nature of the dr ...

UNIV POLITEHNICA BUCHAREST, SCI BULL2020

Computational drug development for membrane protein targets

Pierre Vogel, Henning Paul-Julius Stahlberg, Shuguang Yuan, Dongchun Ni, Babatunde Edukpe Ekundayo

The application of computational biology in drug development for membrane protein targets has experienced a boost from recent developments in deep learning-driven structure prediction, increased speed and resolution of structure elucidation, machine learni ...

2024

Macrocycle synthesis strategy based on step-wise “adding and reacting” three components enables screening of large combinatorial libraries

Carl Leonard Stenbratt, Christian Heinis, Gerardo Turcatti, Alessandro Angelini, Alessandro Zorzi, Jonathan Patrice Vesin, Kaycie Marie Butler, Julien Bortoli Chapalay, Sangram Shivdas Kale, Ganesh Kumar Mothukuri

Macrocycles provide an attractive modality for drug development, but generating ligands for new targets is hampered by the limited availability of large macrocycle libraries. We have established a solution-phase macrocycle synthesis strategy in which three ...

2020

Development of Photocatalysts towards the Visible-Light driven C-Terminal Bioconjugation of Peptides and Proteins

Marion Marie-Agnès Garreau

If small molecules have led to tremendous progress in curing diseases, new therapeutic agents such as peptides or antibody-drugs conjugates have emerged as a highly promising next generation of pharmaceuticals. As for small molecules, their derivatization ...

EPFL2020

DeepSportradar-v2: a Multi-Sport Computer Vision Dataset for Sport Understandings

Vladimir Dominic K. Somers

Advanced data collection technologies, computational tools, and sophisticated algorithms have a revolutionary impact on sports analytics on various aspects of sports, from athletes performance to fan engagement. Computer Vision (CV) and Deep Learning (DL) ...

Assoc Computing Machinery2023

Enantioselective C(sp(3))-C(sp(3)) cross-coupling of non-activated alkyl electrophiles via nickel hydride catalysis

Xile Hu, Runze Mao, Srikrishna Bera

Cross-coupling of two alkyl fragments is an efficient method to produce organic molecules rich in sp(3)-hybridized carbon centres, which are attractive candidate compounds in drug discovery. Enantioselective C(sp(3))-C(sp(3)) coupling is challenging, espec ...

2020

Neural-prior stochastic block model

Lenka Zdeborová, Odilon Marie Cyprien Duranthon

The stochastic block model (SBM) is widely studied as a benchmark for graph clustering aka community detection. In practice, graph data often come with node attributes that bear additional information about the communities. Previous works modeled such data ...

2023

Reversible Drug Delivery: Thermal and pH Sensitive Composite Membrane for On‐Demand Drug Delivery by Applying an Alternating Magnetic Field (Adv. Mater. Interfaces 17/2020)

Jürgen Brugger, Giovanni Boero, Xiao Sheng Zhang, Ya Wang

In article number 2000733 by Juergen Brugger and co‐workers, a novel composite membrane of silk fibroin, microgels and magnetic nanoparticles whose permeability can be adjusted by temperature for controlled drug release is studied. The temperature induced ...

2020

Indoor Real-time localization system design for Internet of Things applications

Pooneh Mohaghegh

With the prevalence of smartphones, watches, and Internet of Things (IoT) devices, the ability to track their positions is becoming increasingly important. For many indoor positioning systems (IPSs), providing an uninterrupted flow of information in real-t ...

EPFL2023

Multimodal imaging and high-throughput image-processing for drug screening on living organisms on-chip

Michaël Unser, Martinus Adela Maria Gijs, Johan Auwerx, Matteo Cornaglia, Laurent Mouchiroud, Daniel Migliozzi, Virginie Sophie Uhlmann

A major step for the validation of medical drugs is the screening on whole organisms, which gives the systemic information that is missing when using cellular models. Caenorhabditis elegans is a soil worm that catches the interest of researchers who study ...

SPIE Society of Photo-optical Instrumentation Engineers2019