Wednesday, August 21 at Hotel La Jolla

6:00 - 8:00 PM

Welcome Reception at Hotel La Jolla

Thursday, August 22 at Hotel La Jolla

8:00 AM	Breakfast on-site
Welcome and Updates
8:30 - 9:00 AM	Welcome and D3R Update — Mike Gilson and Rommie Amaro, D3R, UC San Diego
9:00 - 9:10 AM	NIH Perspective — Peter Preusch, NIGMS, NIH (Remote)
Grand Challenge 4 Top Performer Reports
9:10 - 9:40 AM	Evaluation Overview of GC4 — Hanneke Jansen and Georgia McGaughey
9:40 - 10:00 AM	GC4 Participant Talk 1 — Panos Koukos
10:00 - 10:20 AM	GC4 Participant Talk 2 — Maxim Totrov
10:20 - 10:35 AM	Break
10:35 - 10:55 AM	GC4 Participant Talk 3 — Oleg Stroganov (Remote)
10:55- 11:15 AM	GC4 Participant Talk 4 — Stefano Forli
11:15 - 11:35 AM	GC4 Participant Talk 5 — Dima Kozakov
11:35 - 11:55 AM	GC4 Participant Talk 6 — Bogdan Iorga
11:55 - 12:15 PM	GC4 Participant Talk 7 — Xiaoqin Zou
12:15 - 1:20 PM	Lunch
SAMPL6 Part II logP Challenge Reports
1:20 - 1:45 PM	SAMPL6 Overview Talk — Mehtap Isik
1:45 - 2:10 PM	SAMPL6 Organizer Talk — Danielle Bergazin
2:10 - 2:40 PM	SAMPL6 Participant Talk — Christoph Loschen
2:40 - 2:55 PM	Break
2:55 - 3:25 PM	SAMPL6 Participant Talk — Prajay Patel
3:25 - 3:55 PM	SAMPL6 Participant Talk — William Zamora
3:55 - 4:25 PM	SAMPL6 Participant Talk — Stefan Kast
4:25 - 6:00 PM	*Group photo, Poster Session, with Snacks and Liquid Refreshments
6:00	Dinner Hotel La Jolla

Friday, August 23 at Hotel La Jolla

8:00 AM	Breakfast on-site
Emerging Methods and Technologies
8:30 - 8:40 AM	Introduction to Day 2 — Mike Gilson and Rommie Amaro
8:40 - 9:25 AM	deepScaffOpt — Thomas Evangelidis (Remote)
9:25 - 10:10 AM	Progress in Alchemical Free Energies — Junjie Zou
10:10 - 10:25 AM	Break
10:25 - 11:10 AM	Topological Maths and Deep Learning in CADD — Guowei Wei
11:10 - 11:55 PM	Deep Learning Methods in D3R & SAMPL — Alejandro Varela
12:00 - 1:15 PM	Lunch
The Evolving Ecosystem of CADD Technologies
1:15 - 1:45 PM	BioSimSpace — Julien Michel
1:45 - 2:15 PM	Orion — Chris Bayly
2:15 - 2:45 PM	MolSSI — Shantenu Jha
2:45 - 3:15 PM	BioExcel — Vytautas Gapsys
3:15 - 3:30 PM	Break
3:30 - 4:00 PM	Looking toward the future of the assessment of predictive modeling and blinded prediction challenges — John Chodera
4:00 - 5:00 PM	Community Discussion about the Future of Blinded Prediction Challenges, including method interoperability, assessments, and evaluations
5:00 - 5:15 PM	Wrap-up and Conclusions — Mike Gilson and Rommie Amaro
5:15 PM	Workshop concludes
5:30 PM	SAB Dinner & Discussion (Cusp Restaurant in Hotel La Jolla)

2019 Workshop Presentations

Welcome and Updates

Mike Gilson and Rommie Amaro, D3R, UC San Diego
Welcome and D3R Update

Grand Challenge 4 Top Performer Reports

Hanneke Jansen and Georgia McGaughey
Evaluation Overview of GC4

Panos Koukos
Protein – small molecule docking in HADDOCK

Maxim Totrov
Pose and affinity prediction by ICM in D3R GC4

Stefano Forli
D3R GC4: On-the-fly sampling of macrocycle conformations during docking to BACE-1

Dima Kozakov
High accuracy Template Based docking in D3R Grand Challenge 4

Xiaoqin Zou
Dissimilar ligands bind in a similar fashion: guiding the binding mode prediction

SAMPL6 Part II logP Challenge Reports

Mehtap Isik
SAMPL6 Part II Partition Coefficient Challenge Overview

Christoph Loschen
COSMO-RS based predictions for the SAMPL6 logP challenge

William Zamora
Prediction of the n-Octanol/Water Partition Coefficients in the SAMPL6 Challenge from MST Continuum Solvation Calculations

Stefan Kast
A SAMPL journey: From 2 over 5 to 6 and 6.II,?and back to square one

Emerging Methods and Technologies

Thomas Evangelidis
deepScaffOpt

Junjie Zou
Progress in Alchemical Free Energies

Guowei Wei
Topological Maths and Deep Learning in CADD

Alejandro Varela
Deep Learning Methods in D3R & SAMPL

The Evolving Ecosystem of CADD Technologies

Julien Michel
BioSimSpace

Chris Bayly
Orion

Shantenu Jha
MolSSI

Vytautas Gapsys
BioExcel

John Chodera
Looking toward the future of the assessment of predictive modeling and blinded prediction challenges

Community Discussion about the Future of Blinded Prediction Challenges, including method interoperability, assessments, and evaluations

If you will not be at the forthcoming D3R workshop in person, we cordially invite you to join via the webcast.

The sessions will be held :
8:30 am - 4:30 pm Pacific Time, Thursday, Aug 22
8:30 am - 5:15 pm Pacific Time, Friday, Aug 23.

Please use the following links to join the webcast:
Day 1 (Aug 22): https://uchealth.zoom.us/j/798489444
Day 2 (Aug 23): https://uchealth.zoom.us/j/225134322

We'll be experiencing uncommon "winter" weather during the workshop. The temperature will be in the 40s/50s with a possibility of rain!

We'll be experiencing uncommon "winter" weather during the workshop. The temperature will be in the 40s/50s with a possibility of rain!

Hotel La Jolla
7955 La Jolla Shores Drive, La Jolla, CA 92037
858-551-3600

The Hotel La Jolla, our workshop hotel, has a limited amount of rooms for reservations at our group rate of $229.00 + tax.

To make a reservation by phone, please call 1-800-HILTONS and reference "UCSD D3R Workshop 2019"

Or make a reservation online at hotellajolla.com . Please be sure to enter our group code "UCD3R" when making a reservation.

If you have any questions about the workshop please contact us.

Rommie Amaro ramaro@ucsd.edu

Michael Gilson mgilson@ucsd.edu

Megan Murphy mem001@ucsd.edu

Jose Saucedo jsaucedo@ucsd.edu

The D3R Workshop will be held at Hotel La Jolla from August 22 - 23, 2019.

Hotel La Jolla
7955 La Jolla Shores Drive, La Jolla, CA 92037
Tel: 1-858-551-3600

This hotel offers amazing views from the meeting spaces on their top floors.

We have a limited amount of rooms reserved at our group rate. These are on a first-come first-serve basis. For more information and instructions on reserving, please click here

Driving Directions

Get Directions (Google Maps)

From Hwy 5 North

• Take the 5 Freeway North
• Take the La Jolla Pkwy exit
• Merge onto La Jolla Pkwy
• Turn Right onto La Jolla Shores Dr
• On the right at 7955 La Jolla Shores Dr

From Hwy 5 South

• Take the La Jolla Village Drive exit
• Turn right onto La Jolla Village Drive.
• Turn left on Torrey Pines Road
• Turn right on La Jolla Shores Drive.
• The hotel will be on your right at 7955 La Jolla Shores Drive.