DiffHopp: A Graph Diffusion Model for Novel Drug Design via Scaffold Hopping

Scaffold hopping is a drug discovery strategy to generate new chemical entities by modifying the core structure, the \emph{scaffold}, of a known active compound. This approach preserves the essential molecular features of the original scaffold while introducing novel chemical elements or structural features to enhance potency, selectivity, or bioavailability. However, there is currently a lack of generative models specifically tailored for this task, especially in the pocket-conditioned context. In this work, we present DiffHopp, a conditional E(3)-equivariant graph diffusion model tailored for scaffold hopping given a known protein-ligand complex

Selfishness, altruism and message spreading in mobile social networks

Many kinds of communication networks, in particular social and opportunistic networks, rely at least partly on on humans to help move data across the network. Human altruistic behavior is an important factor determining the feasibility of such a system. In this paper, we study the impact of different distributions of altruism on the throughput and delay of mobile social communication system. We evaluate the system performance using four experimental human mobility traces with uniform and community-biased traffic patterns. We found that mobile social networks are very robust to the distributions of altruism due to the nature of multiple paths. We further confirm the results by simulations on two popular social network models. To the best of our knowledge, this is the first complete study of the impact of altruism on mobile social networks, including the impact of topologies and traffic patterns.published_or_final_versio

Clinical Reliability of Complete-Arch Fixed Prostheses Supported by Narrow-Diameter Implants to Support Complete-Arch Restorations

The aim of this study was to evaluate the clinical application of fixed screw-retained complete-arch rehabilitations supported by four narrow-diameter implants (NDIs). The records of patients treated with complete-arch prostheses screwed onto four NDIs treated with an immediate loading protocol between 2010 and 2020 with at least 1 year of follow-up after the positioning of the definitive restoration were reviewed. The implants were placed according to the final prosthetic design and were immediately loaded. The interim prostheses were replaced after the healing period by definitive acrylic resin titanium-supported prostheses. Patients were followed to evaluate treatment success, the implant survival rate (ISR), and the prosthetic survival rate (PSR). A total of 121 NDIs were positioned in 30 patients to restore 30 complete arches (18 maxilla and 12 mandible). One implant did not achieve osseointegration, resulting in an overall ISR of 99.2%. No prosthetic or implant failures occurred during the 1 to 11 years of follow-up. Three biological and four prosthetic complications occurred, resulting in a treatment rehabilitation survival of 94.1% and a PSR of 86.7%. Despite the limitations of the present retrospective study, such as the use of one single type of dental implant and patients treated in a single rehabilitation center, complete-arch rehabilitation with fixed prostheses supported by four NDIs seems to be a reliable treatment in the medium to long term

Clinical reliability of complete-arch fixed prostheses supported by narrow-diameter implants to support complete-arch restorations

The aim of this study was to evaluate the clinical application of fixed screw-retained complete-arch rehabilitations supported by four narrow-diameter implants (NDIs). The records of patients treated with complete-arch prostheses screwed onto four NDIs treated with an immediate loading protocol between 2010 and 2020 with at least 1 year of follow-up after the positioning of the definitive restoration were reviewed. The implants were placed according to the final prosthetic design and were immediately loaded. The interim prostheses were replaced after the healing period by definitive acrylic resin titanium-supported prostheses. Patients were followed to evaluate treatment success, the implant survival rate (ISR), and the prosthetic survival rate (PSR). A total of 121 NDIs were positioned in 30 patients to restore 30 complete arches (18 maxilla and 12 mandible). One implant did not achieve osseointegration, resulting in an overall ISR of 99.2%. No prosthetic or implant failures occurred during the 1 to 11 years of follow-up. Three biological and four prosthetic complications occurred, resulting in a treatment rehabilitation survival of 94.1% and a PSR of 86.7%. Despite the limitations of the present retrospective study, such as the use of one single type of dental implant and patients treated in a single rehabilitation center, complete-arch rehabilitation with fixed prostheses supported by four NDIs seems to be a reliable treatment in the medium to long term

Repeated games for eikonal equations, integral curvature flows and non-linear parabolic integro-differential equations

The main purpose of this paper is to approximate several non-local evolution equations by zero-sum repeated games in the spirit of the previous works of Kohn and the second author (2006 and 2009): general fully non-linear parabolic integro-differential equations on the one hand, and the integral curvature flow of an interface (Imbert, 2008) on the other hand. In order to do so, we start by constructing such a game for eikonal equations whose speed has a non-constant sign. This provides a (discrete) deterministic control interpretation of these evolution equations. In all our games, two players choose positions successively, and their final payoff is determined by their positions and additional parameters of choice. Because of the non-locality of the problems approximated, by contrast with local problems, their choices have to "collect" information far from their current position. For integral curvature flows, players choose hypersurfaces in the whole space and positions on these hypersurfaces. For parabolic integro-differential equations, players choose smooth functions on the whole space