Imbalance in chemical space: How to facilitate the identification of protein-protein interaction inhibitors

por Kuenemann, Mélaine A., Labbé, Céline M., Cerdan, Adrien H., Sperandio, Olivier
Publicado 2016

Cheminformatics approach to exploring and modeling trait-associated metabolite profiles

por Ash, Jeremy R., Kuenemann, Melaine A., Rotroff, Daniel, Motsinger-Reif, Alison, Fourches, Denis
Publicado 2019

An exploration of the 3D chemical space has highlighted a specific shape profile for the compounds intended to inhibit protein-protein interactions

por Kuenemann, Mélaine A, Bourbon, Laura ML, Labbé, Céline M, Villoutreix, Bruno O, Sperandio, Olivier
Publicado 2015

Improved Lipophilicity and Aqueous Solubility Prediction with Composite Graph Neural Networks

por Wieder, Oliver, Kuenemann, Mélaine, Wieder, Marcus, Seidel, Thomas, Meyer, Christophe, Bryant, Sharon D., Langer, Thierry
Publicado 2021

Drug-Like Protein–Protein Interaction Modulators: Challenges and Opportunities for Drug Discovery and Chemical Biology

por Villoutreix, Bruno O, Kuenemann, Melaine A, Poyet, Jean-Luc, Bruzzoni-Giovanelli, Heriberto, Labbé, Céline, Lagorce, David, Sperandio, Olivier, Miteva, Maria A
Publicado 2014

Weaver's historic accessible collection of synthetic dyes: a cheminformatics analysis

por Kuenemann, Melaine A., Szymczyk, Malgorzata, Chen, Yufei, Sultana, Nadia, Hinks, David, Freeman, Harold S., Williams, Antony J., Fourches, Denis, Vinueza, Nelson R.
Publicado 2017

Confirmation of high-throughput screening data and novel mechanistic insights into VDR-xenobiotic interactions by orthogonal assays

por Mahapatra, Debabrata, Franzosa, Jill A., Roell, Kyle, Kuenemann, Melaine Agnes, Houck, Keith A., Reif, David M., Fourches, Denis, Kullman, Seth W.
Publicado 2018

New machine learning and physics-based scoring functions for drug discovery

por Guedes, Isabella A., Barreto, André M. S., Marinho, Diogo, Krempser, Eduardo, Kuenemann, Mélaine A., Sperandio, Olivier, Dardenne, Laurent E., Miteva, Maria A.
Publicado 2021

iPPI-DB: an online database of modulators of protein–protein interactions

por Labbé, Céline M., Kuenemann, Mélaine A., Zarzycka, Barbara, Vriend, Gert, Nicolaes, Gerry A.F., Lagorce, David, Miteva, Maria A., Villoutreix, Bruno O., Sperandio, Olivier
Publicado 2016

Identifying individual risk rare variants using protein structure guided local tests (POINT)

por Marceau West, Rachel, Lu, Wenbin, Rotroff, Daniel M., Kuenemann, Melaine A., Chang, Sheng-Mao, Wu, Michael C., Wagner, Michael J., Buse, John B., Motsinger-Reif, Alison A., Fourches, Denis, Tzeng, Jung-Ying
Publicado 2019