PRADA GORI, DENIS N.; RUATTA, SANTIAGO; FLÓ, MARTÍN; ALBERCA, LUCAS N.; BELLERA, CAROLINA L.; PARK, SOONJU; HEO, JINYEONG; LEE, HONGGUN; PARK, KYU-HO PAUL; PRITSCH, OTTO; SHUM, DAVID; COMINI, MARCELO A.; TALEVI, ALAN

Drug repurposing screening validated by experimental assays identifies two clinical drugs targeting SARS-CoV-2 main protease

Frontiers in Drug Discovery; Lugar: Lausana; Año: 2023 vol. 2

PRADA GORI, DENIS N.; ALBERCA, LUCAS N.; TALEVI, ALAN

Making the most effective use of available computational methods for drug repositioning

EXPERT OPINION ON DRUG DISCOVERY; Año: 2023 vol. 18 p. 495 - 503

LLANOS, MANUEL A.; ALBERCA, LUCAS N.; RUIZ, MARÍA D.; SBARAGLINI, MARÍA L.; MIRANDA, CRISTIAN; PINO-MARTINEZ, AGUSTINA; FRACCAROLI, LAURA; CARRILLO, CAROLINA; ALBA SOTO, CATALINA D.; GAVERNET, LUCIANA; TALEVI, ALAN

A combined ligand and target-based virtual screening strategy to repurpose drugs as putrescine uptake inhibitors with trypanocidal activity

J. COMPUT. AIDED MOL. RESIGN; Lugar: Berlin; Año: 2023 vol. 37 p. 75 - 90

FERRELLI, M. LETICIA; PIDRE, MATÍAS L.; GARCÍA-DOMÍNGUEZ, RUBEN; ALBERCA, LUCAS N.; DEL SAZ-NAVARRO, DMARÍA; SANTANA-MOLINA, CARLOS; DEVOS, DAMIEN P.

Prokaryotic membrane coat - like proteins: An update

JOURNAL OF STRUCTURAL BIOLOGY; Año: 2023 vol. 215

RUATTA, SANTIAGO; PRADA GORI, DENIS.; FLÓ DIAZ, MARTIN; LORENZELLI, FRANCA; PERELMUTER, KAREM; ALBERCA, LUCAS; BELLERA, CAROLINA; PRITSCH, OTTO; SHUM, DAVID; TALEVI, ALAN; COMINI, MARCELO

Garbage in, garbage out: how reliable training data improved a virtual screening approach against SARS-CoV-2 MPro

Frontiers in Pharmacology; Lugar: Lausana; Año: 2023 vol. 14

CORVI, MARIA; ROSSI, FRANCO; GANUZA, AGUSTINA; ALONSO, ANDRES; ALBERCA, LUCAS; DIETRICH, ROQUE; GAVERNET, LUCIANA; TALEVI, ALAN

Triclabendazole and clofazimine reduce replication and spermine uptake in vitro in Toxoplasma gondii

Parasitology Research; Año: 2023 vol. 123

PRADA GORI, DENIS; LLANOS, MANUEL; BELLERA, CAROLINA; TALEVI, ALAN; ALBERCA, LUCAS NICOLÁS

iRaPCA and SOMoC: Development and Validation of Web Applications for New Approaches for the Clustering of Small Molecules

JOURNAL OF CHEMICAL INFORMATION AND MODELING; Lugar: Washington; Año: 2022 vol. 62 p. 2987 - 2998

GORI, DENIS N. PRADA; ALBERCA, LUCAS N.; RODRIGUEZ, SANTIAGO; ALICE, JUAN I.; LLANOS, MANUEL A.; BELLERA, CAROLINA L.; TALEVI, ALAN

LIDeB Tools: A Latin American resource of freely available, open-source cheminformatics apps

Artificial Intelligence in the Life Sciences; Lugar: Amsterdam; Año: 2022 vol. 2

HERNÁNDEZ GONZÁLEZ, JORGE ENRIQUE; ALBERCA, LUCAS N.; MASFORROL GONZÁLEZ, YORDANKA; REYES ACOSTA, OSVALDO; TALEVI, ALAN; SALAS-SARDUY, EMIR

Tetracycline Derivatives Inhibit Plasmodial Cysteine Protease Falcipain-2 through Binding to a Distal Allosteric Site

JOURNAL OF CHEMICAL INFORMATION AND MODELING; Año: 2022 vol. 62 p. 159 - 175

LLANOS, MANUEL A.; ALBERCA, LUCAS N.; LARREA, SALOMÉ C. VILCHEZ; SCHOIJET, ALEJANDRA C.; ALONSO, GUILLERMO D.; BELLERA, CAROLINA L.; GAVENET, LUCIANA; TALEVI, ALAN

Homology Modeling and Molecular Dynamics Simulations of Trypanosoma cruzi Phosphodiesterase b1

Chemistry and Biodiversity; Año: 2022 vol. 19

LLANOS, MANUEL; GANTNER, MELISA E.; RODRIGUEZ, SANTIAGO; ALBERCA, LUCAS NICOLÁS; BELLERA, CAROLINA; TALEVI, ALAN; GAVERNET, LUCIANA

Strengths and weaknesses of docking simulations in the SARS-CoV-2 era: the main protease (Mpro) case study

JOURNAL OF CHEMICAL INFORMATION AND MODELING; Lugar: Washington; Año: 2021

MORALES J.F.; CHUGURANSKY, S.; ALBERCA L.; GOICOECHEA S.; RUIZ, M.E.; BELLERA C.; TALEVI A.

Positivity Predictive Value surfaces as a complementary tool to assess the performance of virtual screening methods

MINI-REVIEWS IN MEDICINAL CHEMISTRY; Lugar: Oak Park; Año: 2020

BELGAMO J.A.; ALBERCA L.N.; PÓRFIDO J.L; CARAM ROMERO F.N.; RODRIGUEZ S.; TALEVI A.; CÓRSICO B; FRANCHINI G

Application of target repositioning and in silico screening to exploit Fatty Acid Binding Proteins (FABPs) from Echinococcus multilocularis as possible drug targets

JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN; Lugar: Berlin; Año: 2020

BELLERA C.; ALBERCA L.N.; SBARAGLINI, M.L.; TALEVI A.

In Silico Drug Repositioning for Chagas Disease

CURRENT MEDICINAL CHEMISTRY.; Lugar: Oak Park; Año: 2020 vol. 20

ALBERCA, LUCAS N.; CHUGURANSKY, SARA.; ALVARÉZ, CORA L.; TALEVI, ALAN; SALAS-SARDUY E.

In silico guided drug repurposing: discovery of new competitive and noncompetitive inhibitors of falcipain-2

Frontiers in Chemistry; Lugar: Lausanne; Año: 2019

MORALES, J.F.; ALBERCA, L.N.; DI IANNI, M.E. ; CHUGURANSKY, S.; TALEVI, A.; RUIZ, M.E.

Molecular topology and other promiscuity determinants as predictors of therapeutic Class? A theoretical framework to guide drug repositioning?

Current Topics in Medicinal Chemistry; Lugar: Oak Park; Año: 2018 vol. 18 p. 1110 - 1122

DIETRICH, R.C.; ALBERCA, L.N.; RUIZ, M.D.; PALESTRO, P.H.; CARRILLO, C.; TALEVI, A.; GAVERNET, L.

Identification of cisapride as new inhibitor of putrescine uptake in Trypanosoma cruzi by combined ligand- and structure-based virtual screening

EUROPEAN JOURNAL OF MEDICAL CHEMISTRY; Año: 2018 vol. 149 p. 22 - 29

ALBERCA, LUCAS N.; SBARAGLINI, MARÍA L.; MORALES, JUAN F.; DIETRICH, ROQUE; RUIZ, MARÍA D.; PINO MARTÍNEZ, AGUSTINA M.; MIRANDA, CRISTIAN G.; FRACCAROLI, LAURA; ALBA SOTO, CATALINA D.; CARRILLO, CAROLINA; PALESTRO, PABLO H.; TALEVI, ALAN

Cascade Ligand- and Structure-Based Virtual Screening to Identify New Trypanocidal Compounds Inhibiting Putrescine Uptake

Frontiers in Cellular and Infection Microbiology; Lugar: Lausanne; Año: 2018 vol. 8

GANTNER, MELISA E.; ALBERCA, LUCAS N.; MERCADER, ANDREW G.; BRUNO-BLANCH, LUIS E.; TALEVI, ALAN

Integrated Application of Enhanced Replacement Method and Ensemble Learning for the Prediction of BCRP/ABCG2 Substrates

CURRENT BIOINFORMATICS; Año: 2017 vol. 12 p. 239 - 248

ALBERCA, LUCAS N.; SBARAGLINI, MARÍA L.; BALCAZAR, DARÍO; FRACCAROLI, LAURA; CARRILLO, CAROLINA; MEDEIROS, ANDREA; BENITEZ, DIEGO; COMINI, MARCELO; TALEVI, ALAN

Discovery of novel polyamine analogs with anti-protozoal activity by computer guided drug repositioning

JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN; Lugar: Berlin; Año: 2016 vol. 30 p. 305 - 321

BELLERA C.; BALCAZAR D.; ALBERCA L.; LABRIOLA C.; TALEVI A.; CARRILLO C.

Identification of Levothyroxine Antichagasic Activity through Computer-Aided Drug Repurposing

SCIENTIFIC WORLD JOURNAL, THE; Lugar: New York; Año: 2014 vol. 2014

BELLERA C.; BALCAZAR D.; ALBERCA L.; LABRIOLA C.; CARRILLO C.; TALEVI A.

Application of computer-aided drug repurposing in the search of new cruzipain inhibitors: discovery of amiodarone and bromocriptine inhibitory effects

JOURNAL OF CHEMICAL INFORMATION AND MODELING; Lugar: Washington; Año: 2013