Antiviral Drug Discovery 2025

ASAP Discovery is approaching a patent disclosure for its preclinical candidates for its two coronavirus Mpro drug discovery programs. This competition will mirror some of the real-world drug discovery challenges that ASAP has had to overcome in the last three years.

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Explore the challenges

Ended about 2 months ago

antiviral-ligand-poses-2025

Since the rise of structure-informed drug discovery in the 1980s-1990s, structural biology is key to drug discovery. We challenge you to predict MERS-CoV Mpro and SARS-CoV-2 Mpro poses using knowledge from the SARS-CoV-2 Mpro crystallography data that ASAP created.

asap-discovery

Ended about 2 months ago

antiviral-potency-2025

Likely the most popular prediction for computational modellers. Although it's an important feature, as we can see in ASAP's TCP it only tells a part of the story. You will predict potency for both Mpro targets.

asap-discovery

Ended about 2 months ago

antiviral-admet-2025

Absorption-Distribution-Metabolism-Excretion-Toxicology (ADMET) endpoints sit in the middle of the assay cascade and can make or break preclinical candidate molecules. For this blind challenge we selected several crucial endpoints for the community to predict.

asap-discovery

The Results

Comparing Methods

We compared methods using bootstrapping and the Tukey HSD test, presenting results via Compact Letter Display (CLD). While acknowledging that bootstrapping likely underestimates variance, we are not aware of better sampling techniques that fit the challenge format. A more robust protocol will be employed in the forthcoming publication about this challenge.

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Ligand Pose

Name	CLD	Success Rate (<2Å)	Average RMSD	References
averkova-nika98	a	86.378 ± 2.466	1.330 ± 0.266	Code Report
ernestglukhov	b	85.363 ± 2.603	1.368 ± 0.265	Code Report
vemikainen	b	85.213 ± 2.601	1.388 ± 0.267	Code Report
vemikainenalt	c	84.673 ± 2.670	1.432 ± 0.266	Code Report
wiwnopgm	d	83.657 ± 2.769	1.549 ± 0.269	Code Report

Baseline

Potency

Task

Name	CLD	Mean Absolute Error	Mean Squared Error	Pearson R	Spearman Rho	R²	Kendall τ	References
oscar-mendez-lucio	a	0.509 ± 0.022	0.514 ± 0.064	0.789 ± 0.028	0.816 ± 0.018	0.594 ± 0.048	0.626 ± 0.016	Code Report
ccorbi	b	0.516 ± 0.022	0.529 ± 0.068	0.813 ± 0.029	0.823 ± 0.020	0.603 ± 0.051	0.649 ± 0.018	Code Report
siat353	b	0.517 ± 0.021	0.515 ± 0.062	0.788 ± 0.029	0.792 ± 0.021	0.598 ± 0.044	0.614 ± 0.018	Code Report
xubf	bc	0.518 ± 0.022	0.537 ± 0.067	0.794 ± 0.027	0.798 ± 0.020	0.594 ± 0.046	0.612 ± 0.018	Code Report
alx-dga	c	0.522 ± 0.022	0.536 ± 0.062	0.800 ± 0.027	0.811 ± 0.019	0.588 ± 0.042	0.628 ± 0.017	Code Report

Baseline

ADMET

Task

Name	CLD	Mean Absolute Error	Mean Squared Error	Pearson R	Spearman Rho	R²	Kendall τ	References
prairiewarbler10	a	0.224 ± 0.009	0.104 ± 0.009	0.802 ± 0.030	0.722 ± 0.024	0.623 ± 0.053	0.561 ± 0.020	Code Report
ebl88	b	0.243 ± 0.009	0.117 ± 0.009	0.783 ± 0.029	0.737 ± 0.022	0.599 ± 0.039	0.570 ± 0.018	Code Report
vchupakhin	c	0.269 ± 0.010	0.140 ± 0.010	0.731 ± 0.033	0.670 ± 0.026	0.523 ± 0.048	0.512 ± 0.021	Code Report
longhung25	d	0.276 ± 0.010	0.142 ± 0.011	0.783 ± 0.025	0.688 ± 0.024	0.546 ± 0.049	0.517 ± 0.020	Code Report
xiaolinpan	de	0.277 ± 0.010	0.144 ± 0.010	0.723 ± 0.035	0.640 ± 0.027	0.486 ± 0.047	0.494 ± 0.022	Code Report

Baseline

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If you're looking to release new data to the community and are interested in doing so through a competition, reach out! We'd love to collaborate.

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