Related papers: Recent Developments in Structure-Based Virtual Scr…
A commonly recurring problem in structural protein studies, is the determination of all heavy atom positions from the knowledge of the central alpha-carbon coordinates. We employ advances in virtual reality to address the problem. The…
Contouring is an indispensable step in Radiotherapy (RT) treatment planning. However, today's contouring software is constrained to only work with a 2D display, which is less intuitive and requires high task loads. Virtual Reality (VR) has…
Research software refers to software development tools that accelerate discovery and simplifies access to digital infrastructures. However, although research software platforms can be built increasingly more innovative and powerful than…
Video segmentation -- partitioning video frames into multiple segments or objects -- plays a critical role in a broad range of practical applications, from enhancing visual effects in movie, to understanding scenes in autonomous driving, to…
Finding drug-like compounds with high bioactivity is essential for drug discovery, but the task is complicated by the high cost of chemical synthesis and validation. With their outstanding performance in de novo drug design, deep generative…
We study the problem of structured prediction under test-time budget constraints. We propose a novel approach applicable to a wide range of structured prediction problems in computer vision and natural language processing. Our approach…
Computational Grids are emerging as a popular paradigm for solving large-scale compute and data intensive problems in science, engineering, and commerce. However, application composition, resource management and scheduling in these…
Publicly available collections of drug-like molecules have grown to comprise 10s of billions of possibilities in recent history due to advances in chemical synthesis. Traditional methods for identifying "hit" molecules from a large…
The main aim of this work is the development of a vision-based road detection system fast enough to cope with the difficult real-time constraints imposed by moving vehicle applications. The hardware platform, a special-purpose massively…
In recent years, the rapid advancement of deepfake technology has revolutionized content creation, lowering forgery costs while elevating quality. However, this progress brings forth pressing concerns such as infringements on individual…
Structure-based drug design (SBDD), which maps target proteins to candidate molecular ligands, is a fundamental task in drug discovery. Effectively aligning protein structural representations with molecular representations, and ensuring…
Virtual Screening (VS) of vast compound libraries guided by Artificial Intelligence (AI) models is a highly productive approach to early drug discovery. Data splitting is crucial for better benchmarking of such AI models. Traditional random…
Structure-based drug discovery, encompassing the tasks of protein-ligand docking and pocket-aware 3D drug design, represents a core challenge in drug discovery. However, no existing work can deal with both tasks to effectively leverage the…
Designing a new drug is a lengthy and expensive process. As the space of potential molecules is very large (10^23-10^60), a common technique during drug discovery is to start from a molecule which already has some of the desired properties.…
In a global and technology oriented world the requirements that products and services have to fulfill are increasing and are getting more complicated. Research and development (R&D) is becoming increasingly important in creating the…
We present VoxBind, a new score-based generative model for 3D molecules conditioned on protein structures. Our approach represents molecules as 3D atomic density grids and leverages a 3D voxel-denoising network for learning and generation.…
Identifying the chemical structure from a graphical representation, or image, of a molecule is a challenging pattern recognition task that would greatly benefit drug development. Yet, existing methods for chemical structure recognition do…
A fundamental goal of research in molecular biology is to understand protein structure. Protein crystallography is currently the most successful method for determining the three-dimensional (3D) conformation of a protein, yet it remains…
For the past few decades, structured light has been gaining popularity across various research fields. Its fascinating properties have been exploited for both previously unforeseen and established applications from new perspectives. Crucial…
Accelerating molecular docking -- the process of predicting how molecules bind to protein targets -- could boost small-molecule drug discovery and revolutionize medicine. Unfortunately, current molecular docking tools are too slow to screen…