Related papers: Ligand Pose Optimization with Atomic Grid-Based Co…

Molecular docking is a cornerstone of drug discovery to unveil the mechanism of ligand-receptor interactions. With the recent development of deep learning in the field of artificial intelligence, innovative methods were developed for…

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 discovery specifically, protein-ligand docking, or chemical…

Protein (receptor)--ligand interaction prediction is a critical component in computer-aided drug design, significantly influencing molecular docking and virtual screening processes. Despite the development of numerous scoring functions in…

One key task in virtual screening is to accurately predict the binding affinity ($\triangle$$G$) of protein-ligand complexes. Recently, deep learning (DL) has significantly increased the predicting accuracy of scoring functions due to the…

Multi-person pose estimation and tracking serve as crucial steps for video understanding. Most state-of-the-art approaches rely on first estimating poses in each frame and only then implementing data association and refinement. Despite the…

Structural information about protein-protein interactions, often missing at the interactome scale, is important for mechanistic understanding of cells and rational discovery of therapeutics. Protein docking provides a computational…

Heatmap regression has been used for landmark localization for quite a while now. Most of the methods use a very deep stack of bottleneck modules for heatmap classification stage, followed by heatmap regression to extract the keypoints. In…

Empirical scoring functions based on either molecular force fields or cheminformatics descriptors are widely used, in conjunction with molecular docking, during the early stages of drug discovery to predict potency and binding affinity of a…

Molecular docking, a key technique in structure-based drug design, plays pivotal roles in protein-ligand interaction modeling, hit identification and optimization, in which accurate prediction of protein-ligand binding mode is essential.…

Protein-ligand docking is an in silico tool used to screen potential drug compounds for their ability to bind to a given protein receptor within a drug-discovery campaign. Experimental drug screening is expensive and time consuming, and it…

We present an approach to learn a dense pixel-wise labeling from image-level tags. Each image-level tag imposes constraints on the output labeling of a Convolutional Neural Network (CNN) classifier. We propose Constrained CNN (CCNN), a…

In the task of Object Recognition, there exists a dichotomy between the categorization of objects and estimating object pose, where the former necessitates a view-invariant representation, while the latter requires a representation capable…

Molecular docking plays a crucial role in predicting the binding mode of ligands to target proteins, and covalent interactions, which involve the formation of a covalent bond between the ligand and the target, are particularly valuable due…

We propose a new deep learning based approach for camera relocalization. Our approach localizes a given query image by using a convolutional neural network (CNN) for first retrieving similar database images and then predicting the relative…

Convolutional Neural Networks (CNNs) have achieved remarkable success across a wide range of machine learning tasks by leveraging hierarchical feature learning through deep architectures. However, the large number of layers and millions of…

Being capable of estimating the pose of uncooperative objects in space has been proposed as a key asset for enabling safe close-proximity operations such as space rendezvous, in-orbit servicing and active debris removal. Usual approaches…

Convolutional neural networks (CNNs) and transfer learning have recently been used for 6 degrees of freedom (6-DoF) camera pose estimation. While they do not reach the same accuracy as visual SLAM-based approaches and are restricted to a…

Figuring out small molecule binding sites in target proteins, in the resolution of either pocket or residue, is critical in many virtual and real drug-discovery scenarios. Since it is not always easy to find such binding sites based on…

In silico prediction of the ligand binding pose to a given protein target is a crucial but challenging task in drug discovery. This work focuses on blind flexible selfdocking, where we aim to predict the positions, orientations and…

Pose recognition deals with designing algorithms to locate human body joints in a 2D/3D space and run inference on the estimated joint locations for predicting the poses. Yoga poses consist of some very complex postures. It imposes various…