Related papers: Combinatorial Exploration of Multidrug Polyspecifi…

Drug promiscuity and polypharmacology are much discussed topics in pharmaceutical research. Drug repositioning applies established drugs to new disease indications with increasing success. As polypharmacology, defined a drug's ability to…

Many complex systems in nature and society can be described in terms of networks capturing the intricate web of connections among the units they are made of. A key question is how to interpret the global organization of such networks as the…

Despite the flexibility and popularity of mixture models, their associated parameter spaces are often difficult to represent due to fundamental identification problems. This paper looks at a novel way of representing such a space for…

Continuing our recent work we study polynomial masks of multivariate tight wavelet frames from two additional and complementary points of view: convexity and system theory. We consider such polynomial masks that are derived by means of the…

Peptide-based drugs can bind to protein interaction sites that small molecules often cannot, and are easier to produce than large protein drugs. However, designing effective peptide binders is difficult. A typical peptide has an enormous…

Is there a unified model for generating molecules considering different conditions, such as binding pockets and chemical properties? Although target-aware generative models have made significant advances in drug design, they do not consider…

In this chapter we review recent experimental and theoretical work on various novel superfluid phases in fermion systems, that result from pairing fermions of different species with unequal densities. After briefly reviewing existing…

With respect to earlier investigations, the theory of multi-component, concentric, copolar, axisymmetric, rigidly rotating polytropes is improved and extended, including subsystems with nonzero density on the boundary and subsystems with…

The biological functions of proteins often depend on dynamic structural ensembles. In this work, we develop a flow-based generative modeling approach for learning and sampling the conformational landscapes of proteins. We repurpose highly…

The theoretical approach proposed recently for description of redistribution of electronic charge in multilayered selectively doped systems is modified for a system with finite number of layers. A special attention is payed to the case of a…

Anthracene derivative compounds are currently investigated because of their unique physical properties (e.g., bright luminescence and emission tunability), which make them ideal candidates for advanced optoelectronic devices. Intermolecular…

Massively multitask neural architectures provide a learning framework for drug discovery that synthesizes information from many distinct biological sources. To train these architectures at scale, we gather large amounts of data from public…

Advances in research have sparked an increasing curiosity in understanding the plasmonic excitation properties of molecular-scale systems. Polycyclic aromatic hydrocarbons, as the fundamental building blocks of graphene, have been…

A generalized boundary integral method is developed to investigate the rheology of multiple emulsions with orderly structures up to n layers and up to mi droplets in the i-th layer in microchannels with various geometries. Recently, as fine…

Mathematical psychology has a long tradition of modeling probabilistic choice via distribution-free random utility models and associated random preference models. For such models, the predicted choice probabilities often form a bounded and…

The formulation of combinatorial differential forms, proposed by Forman for analysis of topological properties of discrete complexes, is extended by defining the operators required for analysis of physical processes dependent on scalar…

Molecular property prediction is essential for drug discovery. In recent years, deep learning methods have been introduced to this area and achieved state-of-the-art performances. However, most of existing methods ignore the intrinsic…

Combinatorial Exploration is a new domain-agnostic algorithmic framework to automatically and rigorously study the structure of combinatorial objects and derive their counting sequences and generating functions. We describe how it works and…

Ultrafast spectroscopies constitute a fundamental tool to investigate the dynamics of non-equilibrium many-body states in correlated materials. Two-pulses (pump-probe) experiments have shed new light on the interplay between high-energy…

Single-molecule pulling techniques have emerged as versatile tools for probing the noncovalent forces holding together the secondary and tertiary structure of macromolecules. They also constitute a way to study at the single-molecule level…