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Computer Aided Drug Design (GRS)

Gordon Research Seminar

Combining Artificial Intelligence and Physics-Based Modeling for Small- and Macro-Molecular Drug Design

July 13 - 14, 2019

Chairs

and

Mount Snow

89 Grand Summit Way

West Dover, Vermont, United States

Venue and Travel Information

Conference Description

The Gordon Research Seminar on Computer Aided Drug Design is a unique forum for graduate students, post-docs, and other scientists with comparable levels of experience and education to present and exchange new data and innovative ideas.

This GRS will encompass emerging topics in computer-aided drug design including latest advancements in machine learning, structure-based design, new modalities and physics-based modeling. This meeting is a springboard for young scientists to share their research and build a community among their peers.

Related Meeting

This GRS will be held in conjunction with the "Computer Aided Drug Design" Gordon Research Conference (GRC). Those interested in attending both meetings must submit an application for the GRC in addition to an application for the GRS. Refer to the associated GRC program page for more information.

Conference Program

Saturday
2:00 pm - 5:00 pm	Arrival and Check-in
3:30 pm - 3:45 pm	Introductory Comments by GRC Site Staff / Welcome from the GRS Chair
3:45 pm - 4:30 pm	Keynote Session: CADD Quo Vadis? Perspective talks by experts in the field. Discussion Leader:
3:45 pm - 4:00 pm	"The Future of CADD: A Philosophical, Practical and Personal Perspective"
4:00 pm - 4:10 pm	Discussion
4:10 pm - 4:25 pm	"Next Steps: Exploration, Validation, Simplification"
4:25 pm - 4:30 pm	Discussion
4:30 pm - 6:00 pm	Poster Session
6:00 pm - 7:00 pm	Dinner
7:30 pm - 9:30 pm	Frontiers in Physics-Based Modeling Session on physics-based modeling, molecular dynamics, quantum mechanics and force field. Discussion Leader:
7:30 pm - 7:45 pm	"Combination of Enhanced Sampling, Ensemble Docking and Consensus Scoring to Identify Novel Inhibitors for Drug Targets: Histone Deacetylase 4 and Adhesin Proteins"
7:45 pm - 7:50 pm	Discussion
7:50 pm - 8:05 pm	"Targeting Alpha Isoform Specificity in Human Topoisomerase II"
8:05 pm - 8:10 pm	Discussion
8:10 pm - 8:25 pm	"Predicting Drug Binding Kinetics with a Multiscale Milestoning Simulation Approach"
8:25 pm - 8:30 pm	Discussion
8:30 pm - 8:45 pm	"Using Allosteric Communication in GPCRs to Design Ligands with Bias and Subtype Selectivity"
8:45 pm - 8:50 pm	Discussion
8:50 pm - 9:05 pm	"Rational Development of HBV Capsid Inhibitors Aided by Molecular Dynamics"
9:05 pm - 9:10 pm	Discussion
9:10 pm - 9:25 pm	"Exploring Conformational Space of Hepatic Uptake Transporters via Normal Mode Simulations"
9:25 pm - 9:30 pm	Discussion
Sunday
7:30 am - 8:30 am	Breakfast
9:00 am - 11:00 am	Machine Learning and Mechanistic Modeling in Drug Discovery Session on AI, machine learning/QSAR, and compartment modeling. Discussion Leader:
9:00 am - 9:15 am	"Molecule Design amid Noise and Uncertainty with Bayesian Deep Learning"
9:15 am - 9:20 am	Discussion
9:20 am - 9:35 am	"Image Based Toxicity Prediction Using Deep Neural Networks"
9:35 am - 9:40 am	Discussion
9:40 am - 9:55 am	"Deep Generative Models for 3D Compound Design from Fragment Screens"
9:55 am - 10:00 am	Discussion
10:00 am - 10:15 am	"Predicting Sites of Metabolism for both Phase I and Phase II Metabolism Using Machine Learning Models"
10:15 am - 10:20 am	Discussion
10:20 am - 10:35 am	"K-Means Based Applicability Domain for Estimating Quantitative Structure-Activity Relationship Prediction Reliability"
10:35 am - 10:40 am	Discussion
10:40 am - 10:55 am	"Next Generation Methods for Structure-Based Fragment Growing"
10:55 am - 11:00 am	Discussion
11:00 am - 12:30 pm	Poster Session Coffee will be served in the poster area from 11:00 am - 11:30 am
12:30 pm - 1:30 pm	Lunch
1:30 pm - 2:30 pm	Big Ideas in Big Molecules Session on structure-based design and biologics/macromolecules modeling. Discussion Leader:
1:30 pm - 1:45 pm	"Structure-Based In Silico Screening Identifies a Potent Ebola Virus Inhibitor from a Traditional Chinese Medicine Library"
1:45 pm - 1:50 pm	Discussion
1:50 pm - 2:05 pm	"Ultra-Large Library Docking for Discovering New Chemotypes"
2:05 pm - 2:10 pm	Discussion
2:10 pm - 2:25 pm	"Exploiting 3D Structural Ensemble Data for Compound Design"
2:25 pm - 2:30 pm	Discussion
2:30 pm - 3:00 pm	Evaluation Period Fill in GRS Evaluation Forms
3:00 pm	Seminar Concludes

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Computer Aided Drug Design

July 13 - 18, 2025

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