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Winner Summer 2025 Challenge

Dylan Capitti Fenton

California State University, Northridge

Van Nuys, United States

Structure-Based Drug Discovery of Bitter Taste Receptor Agonists for GLP-1 Release

Our project aimed to leverage the BioSolveIT suite of ultra-large chemical space navigation programs to identify make-on-demand agonist candidates for a therapeutically relevant, and structurally unresolved GPCR with few experimentally validated agonists. For this case study, we targeted bitter taste receptor 38 (TAS2R38), a promising drug target for type 2 diabetes given its role as an upstream stimulator of endogenous GLP-1 release. We constructed a homology-based model of TAS2R38 using the closely related TAS2R14 as a template. The homology-based model was refined in its native membrane environment via 20 µs apo molecular dynamics (MD) simulations, and 4 µs of MD...

Winner Spring 2025

Christoph Grathwol

Karlsruhe Institute of Technology

Karlsruhe, Germany

Fragment-based Design of ZIKV Protease Inhibitors using Publicly Available Molecules

Winner Spring 2025

Jasmin Cara Aschenbrenner

Diamond Light Source Ltd

Didcot, United Kingdom

Hit-to-Lead Development of Inhibitors of the Chikungunya Virus nsP3 Macrodomain

Winner Winter 2024

Emine Yekta Yılmaz

Hacettepe and Gazi Universities

Ankara, Turkey

Leveraging AI And Physics-Based Screening For The Identification Of sEH Inhibitors

Winner Fall 2024

Shafi Ullah Khan

UNIVERSITE DE CAEN NORMANDIE -ANTICIPE

Caen, France

Structure-Based Design of Novel UBE2N Inhibitors to Overcome PARP Inhibitor Resistance

Winner Summer 2024

Philipp Janssen

University of Muenster - Institute of Pharmaceutical and Medicinal Chemistry

Münster, Germany

Assessing the Sociability of Commercial Fragment Libraries

Winner Spring 2024

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

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

Winner Winter 2023

Harry Tran

University of Leeds

Leeds, United Kingdom

Probing a Novel Allosteric Binding Site in M. Tuberculosis DNA Gyrase

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

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

Winner Spring 2023

Martin Schwalm

Goethe University Frankfurt

Frankfurt am Main, Germany

Identifying Binders to Hijack the Autophagy System for Targeted Protein Degradation

Winner Winter 2022

Kiran Lokhande

Shiv Nadar University

Greater Noida, India

Designing of Calcimimetic Modulators for CaSR in Chronic Pancreatitis (CP)

Winner Fall 2022

Jonathan So

Dana-Farber Cancer Institute

Cambridge, United States

Developing Selective VRK1 Inhibitors to Treat High-grade Gliomas

Winner Summer 2022

Anu Manhas

Pandit Deendayal Energy University (Former PDPU)

Gandhinagar, India

Identifying Inhibitors Against MTHFD2 by Targeting the Allosteric Binding Site

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

Winner Winter 2021

Guilherme Martins Silva

Universidade de São Paulo

Ribeirão Preto, Brazil

Ensamble Methods to Discover Putative Multi-Target Anti-Alzheimer Agents

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

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

Winner Spring 2021

Ahmed Elkerdawy

Faculty of Pharmacy - Cairo Uni.

Cairo, Egypt

Design of Indirect CDK5-Mediated Tau-Hyperphosphorylation Inhibitors

Winner Winter 2020

Vigneshwaran Namasivayam

University of Bonn

Bonn, Germany

Identification of Small Molecule Inhibitors of CD39

Winner Fall 2020

Benjamin Strickland

Drew University

Madison, United States

In Silico Discovery of Potent Novel Antibacterial Lead Compounds Inhibiting FtsZ

Winner Summer 2020

Javier García Marín

Centro de Investigaciones Biológicas Margarita Salas

Madrid, Spain

Computational Approaches to Block SARS-CoV-2 Entry

Winner Spring 2020

Antonio Colom

Inter American University Metro Campus

San Juan, United States

Computational docking experiments of a novel S. aureus gyrase inhibitor

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

Winner Fall 2019

Surid Mohammad Chowdhury

Southeast University

Dhaka, Bangladesh

In silico design of novel benzodiazepines as potent sedative-hypnotics

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

Winner Spring 2019

Sandesh Neupane

University of Strasbourg

STRASBOURG, France

Identification of potential drugs for brain tumour using integrated approaches

Winner Winter 2018

Daniela Dolciami

University of Perugia

Perugia, Italy

Immune-mediated diseases treatment by selective Aryl hydrocarbon Receptor modulators

Winner Fall 2018

Vinicius Barros Ribeiro Da Silva

Université Grenoble Alpes

Grenoble, France

Chemical Rationalization of Bacterial Efflux Pump Substrates

Winner Summer 2018

Ivana Šagud

Faculty of Chemical Engineering and Technology

Zagreb, Croatia

Novel potent oxazole containing cholinesterase inhibitors

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

Winner Winter 2017

Javier García Marín

Universidad de Alcalá

Alcalá de Henares, Spain

Computer-Aided Identification of New Disrupting Molecules of ILK-Parvin Interaction

Winner Fall 2017

Nadezhda Demina

Ural Federal University

Ekaterinburg, Russia

Dual action agent: activator of glucokinase and inhibitor of dipeptidyl peptidase-4

Winner Summer 2017

Julius Pollinger

Goethe-University

Frankfurt am Main, Germany

Computer-assisted selective optimization of side-activities

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

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

Winner Fall 2016

Sophia Borisevich

Ufa Institute of Chemistry

Ufa, Russia

Drug-Design of 3-Amino Derivatives of (-)-Cytisine- Potential Inhibitors of COX-2

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

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

Winner Winter 2015

Maria Letizia Barreca

University of Perugia

Perugia, Italy

Identification of pharmacological chaperones for cellular prion protein