Similarity-based virtual screening using 2D fingerprints

This paper summarises recent work at the University of Sheffield on virtual screening methods that use 2D fingerprint measures of structural similarity. A detailed comparison of a large number of similarity coefficients demonstrates that the well-known Tanimoto coefficient remains the method of choice for the computation of fingerprint-based similarity, despite possessing some inherent biases related to the sizes of the molecules that are being sought. Group fusion involves combining the results of similarity searches based on multiple reference structures and a single similarity measure. We demonstrate the effectiveness of this approach to screening, and also describe an approximate form of group fusion, turbo similarity searching, that can be used when just a single reference structure is available

Toward adaptive radiotherapy for head and neck patients: Uncertainties in dose warping due to the choice of deformable registration algorithm.

The aims of this work were to evaluate the performance of several deformable image registration (DIR) algorithms implemented in our in-house software (NiftyReg) and the uncertainties inherent to using different algorithms for dose warping

A GPU-based multi-criteria optimization algorithm for HDR brachytherapy

Currently in HDR brachytherapy planning, a manual fine-tuning of an objective function is necessary to obtain case-specific valid plans. This study intends to facilitate this process by proposing a patient-specific inverse planning algorithm for HDR prostate brachytherapy: GPU-based multi-criteria optimization (gMCO). Two GPU-based optimization engines including simulated annealing (gSA) and a quasi-Newton optimizer (gL-BFGS) were implemented to compute multiple plans in parallel. After evaluating the equivalence and the computation performance of these two optimization engines, one preferred optimization engine was selected for the gMCO algorithm. Five hundred sixty-two previously treated prostate HDR cases were divided into validation set (100) and test set (462). In the validation set, the number of Pareto optimal plans to achieve the best plan quality was determined for the gMCO algorithm. In the test set, gMCO plans were compared with the physician-approved clinical plans. Over 462 cases, the number of clinically valid plans was 428 (92.6%) for clinical plans and 461 (99.8%) for gMCO plans. The number of valid plans with target V100 coverage greater than 95% was 288 (62.3%) for clinical plans and 414 (89.6%) for gMCO plans. The mean planning time was 9.4 s for the gMCO algorithm to generate 1000 Pareto optimal plans. In conclusion, gL-BFGS is able to compute thousands of SA equivalent treatment plans within a short time frame. Powered by gL-BFGS, an ultra-fast and robust multi-criteria optimization algorithm was implemented for HDR prostate brachytherapy. A large-scale comparison against physician approved clinical plans showed that treatment plan quality could be improved and planning time could be significantly reduced with the proposed gMCO algorithm.Comment: 18 pages, 7 figure

Simultaneous use of Individual and Joint Regularization Terms in Compressive Sensing: Joint Reconstruction of Multi-Channel Multi-Contrast MRI Acquisitions

Purpose: A time-efficient strategy to acquire high-quality multi-contrast images is to reconstruct undersampled data with joint regularization terms that leverage common information across contrasts. However, these terms can cause leakage of uncommon features among contrasts, compromising diagnostic utility. The goal of this study is to develop a compressive sensing method for multi-channel multi-contrast magnetic resonance imaging (MRI) that optimally utilizes shared information while preventing feature leakage. Theory: Joint regularization terms group sparsity and colour total variation are used to exploit common features across images while individual sparsity and total variation are also used to prevent leakage of distinct features across contrasts. The multi-channel multi-contrast reconstruction problem is solved via a fast algorithm based on Alternating Direction Method of Multipliers. Methods: The proposed method is compared against using only individual and only joint regularization terms in reconstruction. Comparisons were performed on single-channel simulated and multi-channel in-vivo datasets in terms of reconstruction quality and neuroradiologist reader scores. Results: The proposed method demonstrates rapid convergence and improved image quality for both simulated and in-vivo datasets. Furthermore, while reconstructions that solely use joint regularization terms are prone to leakage-of-features, the proposed method reliably avoids leakage via simultaneous use of joint and individual terms. Conclusion: The proposed compressive sensing method performs fast reconstruction of multi-channel multi-contrast MRI data with improved image quality. It offers reliability against feature leakage in joint reconstructions, thereby holding great promise for clinical use.Comment: 13 pages, 13 figures. Submitted for possible publicatio

PWD-3DNet: A deep learning-based fully-automated segmentation of multiple structures on temporal bone CT scans

The temporal bone is a part of the lateral skull surface that contains organs responsible for hearing and balance. Mastering surgery of the temporal bone is challenging because of this complex and microscopic three-dimensional anatomy. Segmentation of intra-temporal anatomy based on computed tomography (CT) images is necessary for applications such as surgical training and rehearsal, amongst others. However, temporal bone segmentation is challenging due to the similar intensities and complicated anatomical relationships among crit- ical structures, undetectable small structures on standard clinical CT, and the amount of time required for manual segmentation. This paper describes a single multi-class deep learning-based pipeline as the first fully automated algorithm for segmenting multiple temporal bone structures from CT volumes, including the sigmoid sinus, facial nerve, inner ear, malleus, incus, stapes, internal carotid artery and internal auditory canal. The proposed fully convolutional network, PWD-3DNet, is a patch-wise densely connected (PWD) three-dimensional (3D) network. The accuracy and speed of the proposed algorithm was shown to surpass current manual and semi-automated segmentation techniques. The experimental results yielded significantly high Dice similar- ity scores and low Hausdorff distances for all temporal bone structures with an average of 86% and 0.755 millimeter (mm), respectively. We illustrated that overlapping in the inference sub-volumes improves the segmentation performance. Moreover, we proposed augmentation layers by using samples with various transformations and image artefacts to increase the robustness of PWD-3DNet against image acquisition protocols, such as smoothing caused by soft tissue scanner settings and larger voxel sizes used for radiation reduction. The proposed algorithm was tested on low-resolution CTs acquired by another center with different scanner parameters than the ones used to create the algorithm and shows potential for application beyond the particular training data used in the study

PWD-3DNet: A Deep Learning-Based Fully-Automated Segmentation of Multiple Structures on Temporal Bone CT Scans

The temporal bone is a part of the lateral skull surface that contains organs responsible for hearing and balance. Mastering surgery of the temporal bone is challenging because of this complex and microscopic three-dimensional anatomy. Segmentation of intra-temporal anatomy based on computed tomography (CT) images is necessary for applications such as surgical training and rehearsal, amongst others. However, temporal bone segmentation is challenging due to the similar intensities and complicated anatomical relationships among critical structures, undetectable small structures on standard clinical CT, and the amount of time required for manual segmentation. This paper describes a single multi-class deep learning-based pipeline as the first fully automated algorithm for segmenting multiple temporal bone structures from CT volumes, including the sigmoid sinus, facial nerve, inner ear, malleus, incus, stapes, internal carotid artery and internal auditory canal. The proposed fully convolutional network, PWD-3DNet, is a patch-wise densely connected (PWD) three-dimensional (3D) network. The accuracy and speed of the proposed algorithm was shown to surpass current manual and semi-automated segmentation techniques. The experimental results yielded significantly high Dice similarity scores and low Hausdorff distances for all temporal bone structures with an average of 86% and 0.755 millimeter (mm), respectively. We illustrated that overlapping in the inference sub-volumes improves the segmentation performance. Moreover, we proposed augmentation layers by using samples with various transformations and image artefacts to increase the robustness of PWD-3DNet against image acquisition protocols, such as smoothing caused by soft tissue scanner settings and larger voxel sizes used for radiation reduction. The proposed algorithm was tested on low-resolution CTs acquired by another center with different scanner parameters than the ones used to create the algorithm and shows potential for application beyond the particular training data used in the study