2023 Poster Presentations

P01: Speeding Up Hit and Hit-to-Lead Generation with Crystallography-Based Library Screening, Presented by Debanu D., Accelero Biostructures, Inc.

P02: Scalable, Green Manufacturing of Noncanonical Amino Acids: Unlocking Hard-to-Make Products Through Biocatalysis, Presented by Paul Y., Aralez Bio

P03: Computational Development and Analyzing RXR Agonist: Unsaturated and Isochroman Edition, Presented by Calvin W., Arizona State University

P04: Fragment-Based Discovery of a Novel, Brain Penetrant, Orally Active HDAC2 Inhibitor, Presented by Christopher A., Astex Pharmaceuticals

P05: Combine DNA-Encoded Chemical Library, Virtual Screening and Machine Learning to Rapidly Identify Hit Compounds, Presented by Zhi T., Baylor College of Medicine

P06: Application of Machine Learning in Drug Design, Presented by Kevin C., BIOVIA

P07: Selectivity and Cooperativity of PROTACs Using HT-SPR, Presented by Rebecca R., Carterra, Inc.

P08: Fragment-Based Drug Discovery (FBDD) Approach for TNF-α, Presented by Raniya A-H., Cayman Chemical Company

P09: Immunomodulation of Primary Human T Cell Activation Using High-Throughput Screen of FDA-Approved Small Molecule Drugs, Presented by Marie F., Cayman Chemical Company

P10: Discovery of Novel Heterocycle Inhibitors: Hit to Lead Compound in <10 Months, Presented by Kendall M., Cayman Chemical Company

P11: Targeted Protein Degradation with Heterobifunctional Degraders: Modeling and Screening, Presented by Michael D., Chemical Computing Group

P12: Constrained Peptide Modeling, Conformational Analysis and Property Predictions, Presented by Guillaume F., Chemical Computing Group

P13: Exploration of the Ultra-Large Spaces Utilizing the Fragment-Based Approaches, Presented by Olga T., Chemspace LLC

P14: PPIAT: Target Mass Spectrometry-Based Protein-Protein Interaction Analytics Tool, Presented by Hyunsoo K., Chungnam National University

P15: Development of a Novel Topological Water Network Based Approach for Fragment-Based Drug Discovery, Presented by Hye Ree Y., Chungnam National University

P16: Developing a Selective Cancer Chemotherapy by Small Molecule-Based Targeting of PCNA Protein, Presented by Jennifer J., City of Hope

P17: Biophysical and Biochemical Characterization of Bifunctional Small Molecules Enables TPD Drug Discovery, Presented by Moran J., CRELUX GmbH, a WuXi AppTec company

P18: Drug Repurposing for Treatment of Cancer Through Outsourcing In Silico Drug Discovery, Presented by Sylvie S., Cresset

P19: A Magnet for the Needle in Haystacks: Unlocking Chemical Matter Using “Crystal Structure First” Fragment Hits, Presented by Serghei G., CrystalsFirst GmbH

P20: Sensor Chip NA for High-Performance Biacore SPR Analysis, Presented by Maria L., Cytiva

P21: X-Valent Discovery Platform, Presented by Taleb S., Dalriada Drug Discovery

P22: MAGNA™: Single Molecule Real-Time Analysis of Dynamic Nucleic Acid Interactions, Presented by Christine B., Depixus

P23: Single Molecule Analysis of Nucleic Acid Structure – Small Molecule Interaction and Molecular Dynamics Using MAGNA™, Presented by Zhen W., Depixus

P24: Boosting NMR-Based Drug Discovery to Screen in Seconds and Measure Isotope-Free Structures, Presented by Matthias B., ETH Zurich

P25: Next-Generation Dual-Display DNA-Encoded Chemical Libraries, Presented by Louise P., ETH Zurich

P26: Preclinical Efficacy of Chemotherapeutic Agents in Combination with Immune Check Point Inhibitors in Syngeneic Tumor Models, Presented by Bheemashankar K., Eurofins Advinus Discovery Services

P27: Identification and Validation of Novel and Tractable PIM3 Starting Points and their Optimization, Presented by Celine L., Eurofins Discovery

P28: Structure-Based Virtual Screening for the Discovery of A2A Adenosine Receptor Modulators Utilizing AI Based Molecular Generator, Presented by Sanghee Y., Ewha Womans University

P29: Fully Automated Characterization of Ternary Complex Using Flow Induced Dispersion Analysis, Presented by Darick D., Fida Biosystems ApS

P30: Fast and Easy Characterization of Molecular Glues by Flow Induced Dispersion Analysis, Presented by Darick D., Fida Biosystems ApS

P31: Mechanistic Impact of Different Ligand Scaffolds on FXR Modulation Suggests Avenues to Selective Modulators, Presented by Nathalie J., Goethe University Frankfurt

P32: Structural Identification and Synthesis of the Acyl Glucuronide of the Macrolide Mcl-1 Inhibitor AZD5991, Presented by Liam E., Hypha Discovery Ltd.

P33: Building a Diverse and Experimentally-Curated Fluorine Fragment Library, Presented by Andrew L., Key Organics Ltd.

P34: Development of a Highly Soluble Fragment Library for SPR-Based Screening, Presented by Kristin Z., Kymera Therapeutics

P35: Fragment Libraries for FBDD, Presented by Vasily P., Life Chemicals, Inc.

P36: MolPAL/GCI-Driven Hit Identification of Novel BRPF1b Binders, Presented by Thomas P., Malvern Panalytical Ltd.

P37: Harnessing the Biophysical Fragment Screening Sweet Spot to Discover New Chemotypes for BRPF1b Inhibition, Presented by Thomas P., Malvern Panalytical Ltd.

P38: DIY In-House Chemical Libraries - Novel Starting Points for Drug Discovery, Presented by Gergely T., mcule

P39: Functional Map of Human IDRs Through Their Conserved Molecular Features, Presented by Desika K., Medical University of Graz

P40: Every Crystal Matters: A Superior Protein Crystallography Screening Pipeline for Large Fragment/Ligand Campaigns, Presented by Holger V., moloX GmbH

P41: Breaking Out of EcDsbA's Cryptic Pocket, Presented by Yildiz T., Monash University

P42: Biophysical and Biochemical Evaluation of WD-Repeat-Containing Protein 5 (WDR5) Degraders, Presented by Nate A., NanoTemper Technologies

P43: Next-Generation Cellular Target Engagement, Presented by Elmar N., NERD BIO

P44: Discovery of Conformationally Constrained ALK2 Inhibitors for the Treatment of Diffuse Intrinsic Pontine Glioma, Presented by Hector G-A., Ontario Institute for Cancer Research

P45: New Fragment Databases in BROOD, a Lead Generation Tool Based on Molecular Fragment Replacement, Presented by Arvind R., OpenEye, Cadence Molecular Sciences

P46: Using AI to Derive Valuable Insights from Drug Discovery Data, Presented by Scott L., Optibrium Ltd.

P47: PPI Drug Discovery Through a High-Throughput Synthetic Biology Platform, Presented by Will C., Pando Bioscience

P48: Advantage and Challenges of PROTAC Research, Development and Manufacturing, Presented by Zhenzhen D., PharmaBlock

P49: Taming the Triple Bond: On-DNA Alkyne Couplings for DEL Synthesis, Presented by Nicolas D., Pharmaron UK

P50: ZT-2563223: Identification of Novel Interleukin-1 Receptor-Associated Kinase 4 Inhibitor for the Treatment of Rheumatic Arthritis, Presented by Manoj K., Presude Lifesciences

P51: COVSCAN: An AI Based Platform for Quick Identification of Novel Scaffolds with Diverse Covalent Warheads, Presented by Ajay S., Presude Lifesciences

P52: Illuminating Degradation Potency and Selectivity of Molecular Glue Degraders, Presented by Steven E., Promega Corporation

P53: DELs to NanoBRET™ Probes: Enabling Cell-Active Target Engagement, Presented by Steven E., Promega Corporation

P54: NanoBRET™ Target Engagement: A Quantitative Method to Assess Compound Cell Permeability and Affinity to E3 Ligases, Presented by James V., Promega Corporation

P55: Discovery of a SHP1 Specific Covalent Inhibitor for Cancer Immunotherapy, Presented by Eric Q., Purdue University

P56: QFDFT and QFConfSearchDFT, Presented by Laszlo F-M., QuantunFuture Scientific Software LLC

P57: Small Molecule Modulators of Striatal-Enriched Protein Tyrosine Phosphatase (STEP) for Alzheimer’s Disease Therapeutics, Presented by Emily W., Sanford Burnham Prebys Medical Discovery Institute

P58: The Sygnature CHARMED Platform Combinatorial High-Throughput Assembly and Review of Molecular Degraders, Presented by Steve Y., Sygnature Discovery

P59: Validating Targets for TPD Using dTAG – A Comprehensive Workflow Solution, Presented by Joel CB., Tocris Bioscience, a Bio Techne Brand

P60: Small Molecule OGT Inhibitors as Oncology Therapeutics, Presented by Jacek K., UniQuest Pty Ltd.

P61: A Brain Penetrant Small Molecule SYK Inhibitor for the Treatment of Neurodegenerative Diseases, Presented by Jacek K., UniQuest Pty Ltd.

P62: Graph Neural Networks and Transformers for Prediction of Aryl Hydrocarbon Receptor (AhR) Toxicity, Presented by Jose Alfredo J., Universidad Tecnologica de Pereira

P63: Mixture-Based Screening of Large Compound Libraries by NMR: Application to the Anti-Apoptotic Protein hMcl-1, Presented by Giulia A., University of California, Riverside

P64: Targefrin: A Potent Agent Targeting the Ligand Binding Domain of EphA2, Presented by Carlo B., University of California, Riverside

P65: A Rapid Biophysical Method to Screen for Covalent Agents to KRAS Mutants, Presented by Anne Marie P., University of California, Riverside

P66: Characterization of a Potent and Orally Bioavailable Lys-Covalent Inhibitor of Apoptosis Protein (IAP) Antagonist, Presented by Parima U., University of California, Riverside

P67: Development of Microtubule-Binding [1,2,4]triazolo[1,5-a]pyrimidine-Based Photoaffinity Probes for Target Investigation in Whole Cells and Organism Studies, Presented by Bobby L., University of California, San Diego

P68: Fragment-Based Drug Discovery of 14-3-3/Client PPI Stabilizers, Presented by Dyana K., University of California, San Francisco

P69: Stabilization of the 14-3-3/CRAF Interaction for Inhibition of the MAPK Pathway, Presented by Holly V., University of California, San Francisco

P70: Restoring Binding of Impaired Protein-Protein Interactions in Disease, Presented by Johanna V., University of California, San Francisco

P71: Leveraging Chromatographic Lipophilicity to Predict the Passive Cell Permeability of Cyclic Peptide Macrocycles in a DNA-Encoded Library, Presented by Grant K., University of California, Santa Cruz

P72: Advancing Cell Profiling to Cover a Broad Phenotypic Space and Determine the Mechanism of Action of Diverse Perturbations, Presented by Akshar L., University of California, Santa Cruz

P73: Discovery of Novel Active Macrocyclic Peptides Through Permeable-First Perspective, Presented by Jaru T., University of California, Santa Cruz

P74: Development and Characterization of Passively Cell-Permeable RNA-Binding Cyclic Peptides, Presented by Kevin Y., University of California, Santa Cruz

P75: DNA-Compatible Conditions for the Formation of N-methyl Peptide Bonds, Presented by Panpan Z., University of California, Santa Cruz

P76: PREEMPTIVE: Generative Design of Nucleoside Analogs and Immunomodulatory Agents with Broad-Spectrum Antiviral Activity, Presented by Geoffrey S., University of Michigan

P77: An FBDD by NMR Approach to Target the Underdog in the Bcl-2 Family, Bfl-1, Presented by Annagiulia F., University of Padova

P78: HT-SuMD: Making Molecular Dynamics Simulations Suitable for Fragment-Based Screening, Presented by Mattia S., University of Padova

P79: Reverse Polarity Activity-Based Protein Profiling, Presented by Megan M., University of Pennsylvania

P80: Expanding the Chemical Space of Orphan GPCRs Using Virtual Synthon Hierarchical Screening: How the V-SYNTHES Approach Can Decode Orphan GPCRs, Presented by Yazan M., University of Southern California

P81: Revolutionizing CADD with Giga-Scale Chemical Space Screening: V-SYNTHES and Its Next-Gen Versions Development, Presented by Antonina N., University of Southern California

P82: Novel Irreversible Covalent BTK Inhibitors Discovered Using DNA-Encoded Chemistry, Presented by Ali C., X-Chem, Inc.

P83: How Artificial Intelligence Enhances Drug Discovery?, Presented by Sang Eun J., XtalPi, Inc.

P84: From DEL to X-DEL, XtalPi’s Holistic Approach, Presented by Bing X., XtalPi, Inc.

P85: Generative Diffusion Model for Sampling Ensembles of Degrader-Induced Ternary Interactions, Presented by Xing C., YDS Pharmatech, Inc.

P86: Chemical Inhibitors Targeting Human Mitochondrial Pyruvate Carriers, Presented by Weontae L., Yonsei University

P87: Peptide Information Compression Technology (PICT) for GPCR Drug Discovery Using Cell-Based Functional High-Throughput Screening Assays, Presented by Rumit M., Zonsen Peplib Biotech

P88: “First Principle” Concept in Designing Small Molecules for Targeting RNA Expansion Repeats, Presented by Roman T., ChemDiv, Inc.

P89: Probing Allosteric Activation and Biased Signaling in GPCRs with Rigidity Theory, Presented by Adnan S., RIKEN

V1: TWN-RENCOD: A New Algorithm for Comparison of Protein Binding Sites Based on Topological Water Networks, Presented by Anand B., Chungnam National University

V2: Targeting the SARS-CoV-2 RNA Pseudoknot with Small Molecules, Presented by Jennifer A., Goethe University Frankfurt

V3: Novel Hit Generation Using an AI-Driven Standigm Magic Workflow, Presented by Sunyoung K., Standigm

V4: The Notion of “PARP-Inhibition Halting Cancer by Halting DNA-Repair” Is Revisited, Presented by Malka C-A., Tel-Aviv University