Identifying drug-target interactions will greatly narrow down the scope of search of candidate medications, and thus can serve as the vital first step in drug discovery. Considering that in vitro experiments are extremely costly and time-consuming, high efficiency computational prediction methods could serve as promising strategies for drug-target interaction (DTI) prediction. In this review, our goal is to focus on machine learning approaches and provide a comprehensive overview. First, we summarize a brief list of databases frequently used in drug discovery. Next, we adopt a hierarchical classification scheme and introduce several representative methods of each category, especially the recent state-of-the-art methods. In addition, we compare the advantages and limitations of methods in each category. Lastly, we discuss the remaining challenges and future outlook of machine learning in DTI prediction. This article may provide a reference and tutorial insights on machine learning-based DTI prediction for future researchers.

Three new lead-free organic–inorganic metal halides (OIMHs) (C7H8N3)3InX6·H2O (X = Cl, Br) and (C7H8N3)2SbBr5 were synthesized. First-principles calculations indicate that the highest occupied molecular orbitals (HOMOs) of the two In-based OIMHs are constituted of π orbitals from [C7H8N3]+ spacers. (C7H8N3)3InX6·H2O (X = Cl, Br) shows an indirect optical gap, which may result from this organic-contributed band edge. Despite the indirect-gap nature with extra phonon process during absorption, the photoluminescence of (C7H8N3)3InBr6·H2O can still be significantly enhanced through Sb doping, with the internal photoluminescence quantum yields (PLQY) increased 10-fold from 5% to 52%. A white light-emitting diode (WLED) was fabricated based on (C7H8N3)3InBr6·H2O:Sb3+, exhibiting a high color-rendering index of 90. Our work provides new systems to deeply understand the principles for organic spacer choice to obtain the 0D metal OIMHs with specific band structure and also the significant enhancement of luminescence performance by chemical doping.

Osteoarthritis, a lubrication dysfunction related disorder in joint, is characterized by articular cartilage degradation and joint capsule inflammation. Enhancing joint lubrication, combined with anti‐inflammatory therapy, is considered as an effective strategy for osteoarthritis treatment. Herein, based on the ball‐bearing‐inspired superlubricity and the mussel‐inspired adhesion, a superlubricated microsphere, i.e., poly (dopamine methacrylamide‐to‐sulfobetaine methacrylate)‐grafted microfluidic gelatin methacrylate sphere (MGS@DMA‐SBMA), is developed by fabricating a monodisperse, size‐uniform microsphere using the microfluidic technology, and then a spontaneously modified microsphere with DMA‐SBMA copolymer by a one‐step biomimetic grafting approach. The microspheres are endowed with enhanced lubrication due to the tenacious hydration layer formed around the charged headgroups (‐N+(CH3)2‐ and ‐SO3−) of the grafted poly sulfobetaine methacrylate (pSBMA), and simultaneously are capable of efficient drug loading and release capability due to their porous structure. Importantly, the grafting of pSBMA enables the microspheres with preferable properties (i.e., enhanced lubrication, reduced degradation, and sustained drug release) that are highly desirable for intraarticular treatment of osteoarthritis. In addition, when loaded with diclofenac sodium, the superlubricated microspheres with excellent biocompatibility can inhibit the tumor necrosis factor α (TNF‐α)‐induced chondrocyte degradation in vitro, and further exert a therapeutic effect toward osteoarthritis in vivo.

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Endogenous electric fields (EF) are the basis of bioelectric signal conduction and the priority signal for damaged tissue regeneration. Tissue exudation directly affects the characteristics of endogenous EF. However, current biomaterials lead to passive repair of defect tissue due to limited management of early wound exudates and inability to actively respond to coupled endogenous EF. Herein, the 3D bionic short‐fiber scaffold with the functions of early biofluid collection, response to coupled endogenous EF, is constructed by guiding the short fibers into a 3D network structure and subsequent multifunctional modification. The scaffold exhibits rapid reversible water absorption, reaching maximum after only 30 s. The stable and uniform distribution of polydopamine‐reduced graphene oxide endows the scaffold with stable electrical and mechanical performances even after long‐term immersion. Due to its unique ‐ bionic structure and tissue affinity, the scaffold further acts as an “electronic skin,” which transmits endogenous bioelectricity via absorbing wound exudates, promoting the treatment of diabetic wounds. Furthermore, under the endogenous EF, the cascade release of vascular endothelial growth factor accelerates the healing process. Thus, the versatile scaffold is expected to be an ideal candidate for repairing different defect tissues, especially electrosensitive tissues.

Tissue Repair In article number 2108325, Wenguo Cui and co‐workers report the fabrication of a 3D bionic short fiber scaffold with excellent reversible hydroscopicity and biostable conductivity. This scaffold helps to achieve precise tissue remodeling by collecting a large amount of secretions in the early stages of wound healing and transmitting bioelectrical signals to proactively match the cascade reaction of tissue repair.

We report a new 0D lead-free halide with both [InBr6]3− octahedra and [InBr4]− tetrahedra as inorganic units. High-efficiency red photoluminescence can be achieved via Sb doping in this emissive material with a PLQY of 61%.