Concept

Lipinski's rule of five

Publications associées (16)

Maximizing friction by liquid flow clogging in confinement

Ignacio Pagonabarraga Mora, Xiaoqi Zhang, Shan Chen

In the nanoscale regime, flow behaviors for liquids show qualitative deviations from bulk expectations. In this work, we reveal by molecular dynamics simulations that plug flow down to nanoscale induces molecular friction that leads to a new flow structure ...

SPRINGER2022

A Strategy to Conjugate Bioactive Fragments to Cytotoxic Diiron Bis(cyclopentadienyl) Complexes

Paul Joseph Dyson, Mouna Hadiji, Silvia Schoch, Sarah Alexandra Pais Pereira

A series of bioactive molecules were synthesized from the condensation of aspirin or chlorambucil with terminal alkynes bearing alcohol or amine substituents. Insertion of the resulting alkynes into the iron-carbyne bond of readily accessible diiron bis(cy ...

AMER CHEMICAL SOC2021

Shape changes through geometric nonlinear control as a strategy for structural adaptation

Arka Prabhata Reksowardojo

Adaptive structures modify their geometry and internal forces through sensing and mechanical actuation in order to maintain optimal performance under changing actions. Previous work has shown that well-conceived adaptive design strategies achieve substanti ...

EPFL2020

Fluorescent Benzothiazinone Analogues Efficiently and Selectively Label Dpre1 in Mycobacteria and Actinobacteria

Paul Joseph Dyson, Stewart Cole, John McKinney, Neeraj Dhar, Thierry Laroche, Jérémie Piton, Joao Pedro De Almeida Neres, Raphael Christopher Sommer, Raju Mukherjee

Benzothiazinones (BTZ) are highly potent bactericidal inhibitors of mycobacteria and the lead compound, BTZ043, and the optimized drug candidate, PBTZ169, have potential for the treatment of tuberculosis. Here, we exploited the tractability of the BTZ scaf ...

2018

Predicting Partitioning and Diffusion Properties of Nonpolar Chemicals in Biotic Media and Passive Sampler Phases by GC x GC

Jeremy Samuel Arey, Deedar Nabi

The chemical parameters needed to explain and predict bioavailability, biodynamics, and baseline toxicity are not readily available for most nonpolar chemicals detected in the environment. Here, we demonstrate that comprehensive two-dimensional gas chromat ...

Amer Chemical Soc2017

The influence of particles on bioavailability and toxicity of pesticides in surface water

Environmental risk assessment is an essential part of the approval process for pesticides. Exposure concentrations are compared with ecotoxicological data obtained from standardized laboratory studies and, if available, from field studies to determine the ...

Wiley2017

Prediction of logP for Pt(II) and Pt(IV) complexes: Comparison of statistical and quantum-chemistry based approaches

Hristo Plamenov Varbanov

The octanol/water partition coefficient, logP, is one of the most important physico-chemical parameters for the development of new metal-based anticancer drugs with improved pharmacokinetic properties. This study addresses an issue with the absence of publ ...

Elsevier Science Inc2016

Multi-index stochastic collocation convergence rates for random PDEs with parametric regularity

Fabio Nobile, Lorenzo Tamellini

We analyze the recent Multi-index Stochastic Collocation (MISC) method for computing statistics of the solution of a partial differential equation (PDE) with random data, where the random coefficient is parametrized by means of a countable sequence of term ...

2016

Lead selection and characterization of antitubercular compounds using the Nested Chemical Library

Stewart Cole, Ruben Hartkoorn, Edina Rita Székely

Discovering new drugs to treat tuberculosis more efficiently and to overcome multidrug resistance is a world health priority. To find novel antitubercular agents several approaches have been used in various institutions worldwide, including target-based ap ...

Elsevier2015

Uptake and release kinetics of 22 polar organic chemicals in the Chemcatcher passive sampler

Juliane Hollender

The Chemcatcher passive sampler, which uses Empore (TM) disks as sampling phase, is frequently used to monitor polar organic chemicals in river water and effluents. Uptake kinetics need to be quantified to calculate time-weighted average concentrations fro ...

Springer Verlag2013

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