Publications (16)
Regression Enrichment Surfaces: a Simple Analysis Technique for Virtual Drug Screening Models
Austin Clyde, Xiaotian Duan, Rick Stevens
We present a new method for understanding the performance of a model in virtual drug screening tasks. While most virtual screening problems present as a mix between ranking and cla…
A Systematic Approach to Featurization for Cancer Drug Sensitivity Predictions with Deep Learning
Austin Clyde, Tom Brettin, Alexander Partin +6
By combining various cancer cell line (CCL) drug screening panels, the size of the data has grown significantly to begin understanding how advances in deep learning can advance dru…
Scaffold-Induced Molecular Graph (SIMG): Effective Graph Sampling Methods for High-Throughput Computational Drug Discovery
Austin Clyde, Ashka Shah, Max Zvyagin +2
Scaffold based drug discovery (SBDD) is a technique for drug discovery which pins chemical scaffolds as the framework of design. Scaffolds, or molecular frameworks, organize the de…
Scaffold Embeddings: Learning the Structure Spanned by Chemical Fragments, Scaffolds and Compounds
Austin Clyde, Arvind Ramanathan, Rick Stevens
Molecules have seemed like a natural fit to deep learning's tendency to handle a complex structure through representation learning, given enough data. However, this often continuou…
Deep Surrogate Docking: Accelerating Automated Drug Discovery with Graph Neural Networks
Ryien Hosseini, Filippo Simini, Austin Clyde +1
The process of screening molecules for desirable properties is a key step in several applications, ranging from drug discovery to material design. During the process of drug discov…
Protein-Ligand Docking Surrogate Models: A SARS-CoV-2 Benchmark for Deep Learning Accelerated Virtual Screening
Austin Clyde, Thomas Brettin, Alexander Partin +8
We propose a benchmark to study surrogate model accuracy for protein-ligand docking. We share a dataset consisting of 200 million 3D complex structures and 2D structure scores acro…