Coronavirus disease 2019 (COVID-19), caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), is a dreaded pandemic in lack of specific therapeutic agent. SARS-CoV-2 Mpro, an essential factor in viral pathogenesis, is recognized as a prospective therapeutic target in drug discovery against SARS-CoV-2. To tackle this pandemic, Food and Drug Administration-approved drugs are being screened against SARS-CoV-2 Mpro via in silico and in vitro methods to detect the best conceivable drug candidates. However, identification of natural compounds with anti-SARS-CoV-2 Mpro potential have been recommended as rapid and effective alternative for anti-SARS-CoV-2 therapeutic development. Thereof, a total of 653 natural compounds were identified against SARS-CoV-2 Mpro from NP-lib database at MTi-OpenScreen webserver using virtual screening approach. Subsequently, top four potential compounds, i.e. 2,3-Dihydroamentoflavone (ZINC000043552589), Podocarpusflavon-B (ZINC000003594862), Rutin (ZINC000003947429) and Quercimeritrin 6"-O-L-arabinopyranoside (ZINC000070691536), and co-crystallized N3 inhibitor as reference ligand were considered for stringent molecular docking after geometry optimization by DFT method. Each compound exhibited substantial docking energy >-12 kcal/mol and molecular contacts with essential residues, including catalytic dyad (His41 and Cys145) and substrate binding residues, in the active pocket of SARS-CoV-2 Mpro against N3 inhibitor. The screened compounds were further scrutinized via absorption, distribution, metabolism, and excretion - toxicity (ADMET), quantum chemical calculations, combinatorial molecular simulations and hybrid QM/MM approaches. Convincingly, collected results support the potent compounds for druglikeness and strong binding affinity with the catalytic pocket of SARS-CoV-2 Mpro. Hence, selected compounds are advocated as potential inhibitors of SARS-CoV-2 Mpro and can be utilized in drug development against SARS-CoV-2 infection.

Bill Byrne, Karthik Krishnamoorthi, Chinnadhurai Sankar, Arvind Neelakantan, Ben Goodrich, Daniel Duckworth, Semih Yavuz, Amit Dubey, Kyu-Young Kim, Andy Cedilnik. Proceedings of the 2019 Conference on Empirical Methods in Natural Language Processing and the 9th International Joint Conference on Natural Language Processing (EMNLP-IJCNLP). 2019.

The psycholinguistic literature provides evidence for syntactic priming, i.e., the tendency to repeat structures. This paper describes a method for incorporating priming into an incremental probabilistic parser. Three models are compared, which involve priming of rules between sentences, within sentences, and within coordinate structures. These models simulate the reading time advantage for parallel structures found in human data, and also yield a small increase in overall parsing accuracy.

In this paper, we present an unlexicalized parser for German which employs smoothing and suffix analysis to achieve a labelled bracket F-score of 76.2, higher than previously reported results on the NEGRA corpus. In addition to the high accuracy of the model, the use of smoothing in an unlexicalized parser allows us to better examine the interplay between smoothing and parsing results.

We present a novel approach for finding discontinuities that outperforms previously published results on this task. Rather than using a deeper grammar formalism, our system combines a simple unlexicalized PCFG parser with a shallow pre-processor. This pre-processor, which we call a trace tagger, does surprisingly well on detecting where discontinuities can occur without using phase structure information.

We present a probabilistic parsing model for German trained on the Negra treebank. We observe that existing lexicalized parsing models using head-head dependencies, while successful for English, fail to outperform an unlexicalized baseline model for German. Learning curves show that this effect is not due to lack of training data. We propose an alternative model that uses sister-head dependencies instead of head-head dependencies. This model outperforms the baseline, achieving a labeled precision and recall of up to 74%. This indicates that sister-head dependencies are more appropriate for treebanks with very flat structures such as Negra. 1