61 research outputs found
(S)-tert-Butyl 3-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxylate
The title compound, C18H23N3O3, crystallized with two independent molecules (A and B) in the asymmetric unit. The phenyl ring and the 1,2,4-oxadiazole ring are inclined to one another by 19.9 (3)° in molecule A and 7.3 (3)° in molecule B. The absolute structure of the title compound was referred to the transfered chiral center (S) of one of the starting reactants. In the crystal, A molecules are linked by C—H⋯N interactions involving the two oxadiazole N atoms
Large Language Models are Visual Reasoning Coordinators
Visual reasoning requires multimodal perception and commonsense cognition of
the world. Recently, multiple vision-language models (VLMs) have been proposed
with excellent commonsense reasoning ability in various domains. However, how
to harness the collective power of these complementary VLMs is rarely explored.
Existing methods like ensemble still struggle to aggregate these models with
the desired higher-order communications. In this work, we propose Cola, a novel
paradigm that coordinates multiple VLMs for visual reasoning. Our key insight
is that a large language model (LLM) can efficiently coordinate multiple VLMs
by facilitating natural language communication that leverages their distinct
and complementary capabilities. Extensive experiments demonstrate that our
instruction tuning variant, Cola-FT, achieves state-of-the-art performance on
visual question answering (VQA), outside knowledge VQA, visual entailment, and
visual spatial reasoning tasks. Moreover, we show that our in-context learning
variant, Cola-Zero, exhibits competitive performance in zero and few-shot
settings, without finetuning. Through systematic ablation studies and
visualizations, we validate that a coordinator LLM indeed comprehends the
instruction prompts as well as the separate functionalities of VLMs; it then
coordinates them to enable impressive visual reasoning capabilities.Comment: Accepted at NeurIPS 202
BSSF: a fingerprint based ultrafast binding site similarity search and function analysis server
<p>Abstract</p> <p>Background</p> <p>Genome sequencing and post-genomics projects such as structural genomics are extending the frontier of the study of sequence-structure-function relationship of genes and their products. Although many sequence/structure-based methods have been devised with the aim of deciphering this delicate relationship, there still remain large gaps in this fundamental problem, which continuously drives researchers to develop novel methods to extract relevant information from sequences and structures and to infer the functions of newly identified genes by genomics technology.</p> <p>Results</p> <p>Here we present an ultrafast method, named BSSF(Binding Site Similarity & Function), which enables researchers to conduct similarity searches in a comprehensive three-dimensional binding site database extracted from PDB structures. This method utilizes a fingerprint representation of the binding site and a validated statistical Z-score function scheme to judge the similarity between the query and database items, even if their similarities are only constrained in a sub-pocket. This fingerprint based similarity measurement was also validated on a known binding site dataset by comparing with geometric hashing, which is a standard 3D similarity method. The comparison clearly demonstrated the utility of this ultrafast method. After conducting the database searching, the hit list is further analyzed to provide basic statistical information about the occurrences of Gene Ontology terms and Enzyme Commission numbers, which may benefit researchers by helping them to design further experiments to study the query proteins.</p> <p>Conclusions</p> <p>This ultrafast web-based system will not only help researchers interested in drug design and structural genomics to identify similar binding sites, but also assist them by providing further analysis of hit list from database searching.</p
BSSF: a fingerprint based ultrafast binding site similarity search and function analysis server
<p>Abstract</p> <p>Background</p> <p>Genome sequencing and post-genomics projects such as structural genomics are extending the frontier of the study of sequence-structure-function relationship of genes and their products. Although many sequence/structure-based methods have been devised with the aim of deciphering this delicate relationship, there still remain large gaps in this fundamental problem, which continuously drives researchers to develop novel methods to extract relevant information from sequences and structures and to infer the functions of newly identified genes by genomics technology.</p> <p>Results</p> <p>Here we present an ultrafast method, named BSSF(Binding Site Similarity & Function), which enables researchers to conduct similarity searches in a comprehensive three-dimensional binding site database extracted from PDB structures. This method utilizes a fingerprint representation of the binding site and a validated statistical Z-score function scheme to judge the similarity between the query and database items, even if their similarities are only constrained in a sub-pocket. This fingerprint based similarity measurement was also validated on a known binding site dataset by comparing with geometric hashing, which is a standard 3D similarity method. The comparison clearly demonstrated the utility of this ultrafast method. After conducting the database searching, the hit list is further analyzed to provide basic statistical information about the occurrences of Gene Ontology terms and Enzyme Commission numbers, which may benefit researchers by helping them to design further experiments to study the query proteins.</p> <p>Conclusions</p> <p>This ultrafast web-based system will not only help researchers interested in drug design and structural genomics to identify similar binding sites, but also assist them by providing further analysis of hit list from database searching.</p
Overview to the Hard X-ray Modulation Telescope (Insight-HXMT) Satellite
As China's first X-ray astronomical satellite, the Hard X-ray Modulation
Telescope (HXMT), which was dubbed as Insight-HXMT after the launch on June 15,
2017, is a wide-band (1-250 keV) slat-collimator-based X-ray astronomy
satellite with the capability of all-sky monitoring in 0.2-3 MeV. It was
designed to perform pointing, scanning and gamma-ray burst (GRB) observations
and, based on the Direct Demodulation Method (DDM), the image of the scanned
sky region can be reconstructed. Here we give an overview of the mission and
its progresses, including payload, core sciences, ground calibration/facility,
ground segment, data archive, software, in-orbit performance, calibration,
background model, observations and some preliminary results.Comment: 29 pages, 40 figures, 6 tables, to appear in Sci. China-Phys. Mech.
Astron. arXiv admin note: text overlap with arXiv:1910.0443
Molecular Dynamics Simulations Based on 1-Phenyl-4-Benzoyl-1-Hydro-Triazole ERRα Inverse Agonists
Estrogen-related receptor α (ERRα), which is overexpressed in a variety of cancers has been considered as an effective target for anticancer therapy. ERRα inverse agonists have been proven to effectively inhibit the migration and invasion of cancer cells. As few crystalline complexes have been reported, molecular dynamics (MD) simulations were carried out in this study to deepen the understanding of the interaction mechanism between inverse agonists and ERRα. The binding free energy was analyzed by the MM-GBSA method. The results show that the total binding free energy was positively correlated with the biological activity of an inverse agonist. The interaction of the inverse agonist with the hydrophobic interlayer composed of Phe328 and Phe495 had an important impact on the biological activity of inverse agonists, which was confirmed by the decomposition of energy on residues. As Glu331 flipped and formed a hydrogen bond with Arg372 in the MD simulation process, the formation of hydrogen bond interaction with Glu331 was not a necessary condition for the compound to act as an inverse agonist. These rules provide guidance for the design of new inverse agonists
(2R,6S)-tert-Butyl 2-(benzhydrylcarbamoyl)-6-methylmorpholine-4-carboxylate
The title compound, C24H30N2O4, was obtained by the reaction of (2R,6S)-4-(tert-butoxycarbonyl)-6-methylmorpholine-2-carboxylic acid with diphenylmethanamine in dimethylformamide solution. The morpholine ring is in a chair conformation. In the crystal, weak intermolecular C&#8212;H...O hydrogen bonds link molecules into chains along the b axis
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