Hall of Fame

Scientific Challenge Scientific Challenge
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Winner Spring 2024 Challenge
Diana Assis And Vicente Ledesma
Faculty of Pharmacy of the University of Lisbon (FFUL)
Lisbon, Portugal

Developing Molecular Photoswitches Targeting The Orexin System In Alzheimer's Disease

Recent research reveals a relationship between sleep disturbances, the orexinergic system, and cognitive decline in Alzheimer’s Disease (AD), highlighting the potential of orexin receptors 1 and 2 (OX1R and OX2R) as promising new targets for AD therapeutic intervention. In this project, we have used virtual screening and structure-based drug design to identify potential molecular photoswitches for OX1R and OX2R. Photoswitches undergo conformational changes upon light exposure, potentially altering their pharmacological effects. This offers a way to regulate orexin receptor activity in a specific and reversible manner, providing a powerful research tool for studying the orexin receptor's role in AD and...
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Winner Winter 2023

Katharina Buchthal

Data Driven Drug Design, Center for Bioinformatics, Saarland University
Saarbrücken, Germany
Subpocket-Based Docking: Discovery and Validation of Novel PKA Kinase Inhibitors
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Winner Winter 2023

Harry Tran

University of Leeds
Leeds, United Kingdom
Probing a Novel Allosteric Binding Site in M. Tuberculosis DNA Gyrase
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Winner Fall 2023

Jeevan Patra

University of Petroleum and Energy Studies
Dehradun, India
Deciphering Malaria Box as a Novel Class of Dual Selective Falcipain Inhibitors
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Winner Summer 2023

J. Michael Schulz

University of Miami
Miami, United States
REAL VLS to Find Activators of BMP Signaling using Neural Network Crystal Structures
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Winner Spring 2023

Martin Schwalm

Goethe University Frankfurt
Frankfurt am Main, Germany
Identifying Binders to Hijack the Autophagy System for Targeted Protein Degradation
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Winner Winter 2022

Kiran Lokhande

Shiv Nadar University
Greater Noida, India
Designing of Calcimimetic Modulators for CaSR in Chronic Pancreatitis (CP)
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Winner Fall 2022

Jonathan So

Dana-Farber Cancer Institute
Cambridge, United States
Developing Selective VRK1 Inhibitors to Treat High-grade Gliomas
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Winner Summer 2022

Anu Manhas

Pandit Deendayal Energy University (Former PDPU)
Gandhinagar, India
Identifying Inhibitors Against MTHFD2 by Targeting the Allosteric Binding Site
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Winner Spring 2022

Carmen Cerchia

Department of Pharmacy, University of Naples Federico II
Naples, Italy
Design of Novel PPAR Agonists for the Prevention and Treatment of Metabolic Diseases
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Winner Winter 2021

Guilherme Martins Silva

Universidade de São Paulo
Ribeirão Preto, Brazil
Ensamble Methods to Discover Putative Multi-Target Anti-Alzheimer Agents
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Winner Fall 2021

Aaron Kuriakose Prakash

Madras Christian College (University of Madras)
Chennai, India
Designing Itaconate Based Covalent Inhibitors for Tuberculosis: An In-silico Study
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Winner Summer 2021

Sumera Zaib

University of Central Punjab
Lahore, Pakistan
Targeting Serine Protease Enzymes for the Discovery of Novel Inhibitors to Combat COVID-19
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Winner Spring 2021

Ahmed Elkerdawy

Faculty of Pharmacy - Cairo Uni.
Cairo, Egypt
Design of Indirect CDK5-Mediated Tau-Hyperphosphorylation Inhibitors
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Winner Winter 2020

Vigneshwaran Namasivayam

University of Bonn
Bonn, Germany
Identification of Small Molecule Inhibitors of CD39
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Winner Fall 2020

Benjamin Strickland

Drew University
Madison, United States
In Silico Discovery of Potent Novel Antibacterial Lead Compounds Inhibiting FtsZ
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Winner Summer 2020

Javier García Marín

Centro de Investigaciones Biológicas Margarita Salas
Madrid, Spain
Computational Approaches to Block SARS-CoV-2 Entry
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Winner Spring 2020

Antonio Colom

Inter American University Metro Campus
San Juan, United States
Computational docking experiments of a novel S. aureus gyrase inhibitor
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Winner Winter 2019

Azhar Salari-jazi

Isfahan University of Medical Science
Isfahan, Iran
Inhibition of efflux pumps in Gram-negative bacteria by small molecule design
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Winner Fall 2019

Surid Mohammad Chowdhury

Southeast University
Dhaka, Bangladesh
In silico design of novel benzodiazepines as potent sedative-hypnotics
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Winner Summer 2019

Jessica Holien

St. Vincent's Institute of Medical Research
Fitzroy, Australia
Structure-based drug design of selective Drp1 inhibitors for dementia treatment
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Winner Spring 2019

Sandesh Neupane

University of Strasbourg
STRASBOURG, France
Identification of potential drugs for brain tumour using integrated approaches
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Winner Winter 2018

Daniela Dolciami

University of Perugia
Perugia, Italy
Immune-mediated diseases treatment by selective Aryl hydrocarbon Receptor modulators
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Winner Fall 2018

Vinicius Barros Ribeiro Da Silva

Université Grenoble Alpes
Grenoble, France
Chemical Rationalization of Bacterial Efflux Pump Substrates
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Winner Summer 2018

Ivana Šagud

Faculty of Chemical Engineering and Technology
Zagreb, Croatia
Novel potent oxazole containing cholinesterase inhibitors
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Winner Spring 2018

Sharat Chandra

Center for Translational Pain Medicine, Department of Anesthesiology, Duke University
Durham, United States
Identification of selective non-opioid small molecule analgesics by targeting Nav1.7
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Winner Winter 2017

Javier García Marín

Universidad de Alcalá
Alcalá de Henares, Spain
Computer-Aided Identification of New Disrupting Molecules of ILK-Parvin Interaction
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Winner Fall 2017

Nadezhda Demina

Ural Federal University
Ekaterinburg, Russia
Dual action agent: activator of glucokinase and inhibitor of dipeptidyl peptidase-4
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Winner Summer 2017

Julius Pollinger

Goethe-University
Frankfurt am Main, Germany
Computer-assisted selective optimization of side-activities
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Winner Winter 2016

Marko Jukič

Department of Medicinal Chemistry, Faculty of Pharmacy, Universiy of Ljubljana
Ljubljana, Slovenia
Small-molecule glycosyltransferase (GTs) inhibitors based on pyranose monosaccharides
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Winner Spring 2017

Veera Chandra Sekhar Reddy Chittepu

Escuela Nacional de Ciencias Biológicas, Instituto Politecnico Nacional
Mexico City, Mexico
Epigenetics Drug Discovery of natural product libraries to be anticancer/antidiabetic
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Winner Fall 2016

Sophia Borisevich

Ufa Institute of Chemistry
Ufa, Russia
Drug-Design of 3-Amino Derivatives of (-)-Cytisine- Potential Inhibitors of COX-2
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Winner Summer 2016

Reinaldo Fraga

Cuban Research Institute on Sugarcane By-Products (ICIDCA)
Havana, Cuba
Inhibitors of dextransucrase enzymes and the decrease of dextran content in the sugar
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Winner Spring 2016

Dr. Subhash Mohan Agarwal And Dr Prajwal Nandekar Agarwal

Heidelberg Institute for Theoretical Studies (PN), Germany AND Institute of Cytology and Preventive Oncology (SMA)
Noida, India
Reversible inhibitors against drug resistant Epidermal Growth Factor Receptor (EGFR) mutant
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Winner Winter 2015

Maria Letizia Barreca

University of Perugia
Perugia, Italy
Identification of pharmacological chaperones for cellular prion protein
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