Institution
Schrödinger
Company•
About: Schrödinger is a based out in . It is known for research contribution in the topics: Sputtering & Ion. The organization has 1621 authors who have published 2200 publications receiving 81554 citations.
Topics: Sputtering, Ion, Cycloaddition, Laser, Bicyclic molecule
Papers published on a yearly basis
Papers
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TL;DR: Several components of the Pmk1p/Fus3p mitogen-activated protein kinase (MAPK) signalling pathway in the development of this species were found to be indispensible for pathogenicity while the deletion of the gene encoding the proposed scaffold protein MgSte50p led to a reduction in virulence.
49 citations
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TL;DR: A protocol for machine learning-enhanced molecular docking based on active learning to dramatically increase throughput over traditional docking, and strikes a balance between two objectives: identifying the best scoring compounds and exploring a large region of chemical space, demonstrating superior performance compared to a purely greedy approach.
Abstract: With the advent of make-on-demand commercial libraries, the number of purchasable compounds available for virtual screening and assay has grown explosively in recent years, with several libraries eclipsing one billion compounds. Today's screening libraries are larger and more diverse, enabling the discovery of more-potent hit compounds and unlocking new areas of chemical space, represented by new core scaffolds. Applying physics-based in silico screening methods in an exhaustive manner, where every molecule in the library must be enumerated and evaluated independently, is increasingly cost-prohibitive. Here, we introduce a protocol for machine learning-enhanced molecular docking based on active learning to dramatically increase throughput over traditional docking. We leverage a novel selection protocol that strikes a balance between two objectives: (1) identifying the best scoring compounds and (2) exploring a large region of chemical space, demonstrating superior performance compared to a purely greedy approach. Together with automated redocking of the top compounds, this method captures almost all the high scoring scaffolds in the library found by exhaustive docking. This protocol is applied to our recent virtual screening campaigns against the D4 and AMPC targets that produced dozens of highly potent, novel inhibitors, and a blind test against the MT1 target. Our protocol recovers more than 80% of the experimentally confirmed hits with a 14-fold reduction in compute cost, and more than 90% of the hit scaffolds in the top 5% of model predictions, preserving the diversity of the experimentally confirmed hit compounds.
49 citations
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TL;DR: In this paper, the authors apply the method of nonlinear steepest descent to compute the long-time asymptotics of the Korteweg-de Vries equation with steplike initial data leading to a rarefaction wave.
49 citations
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01 Oct 2014
TL;DR: A first simplified model for hypoxia signaling in M. oryzae is assumed including the HOG pathway and the HIKsMoHik5p and MoHik9p, which appears to be essential for pathogenicity since the mutants fail to infect rice plants.
Abstract: The aim of this study is a functional characterization of 10 putative histidine kinases (HIKs)-encoding genes in the phytopathogenic fungus Magnaporthe oryzae. Two HIKs were found to be required for pathogenicity in the fungus. It was found that the mutant strains ΔMohik5 and ΔMohik8 show abnormal conidial morphology and furthermore ΔMohik5 is unable to form appressoria. Both HIKs MoHik5p and MoHik8p appear to be essential for pathogenicity since the mutants fail to infect rice plants. MoSln1p and MoHik1p were previously reported to be components of the HOG pathway in M. oryzae. The ΔMosln1 mutant is more susceptible to salt stress compared to ΔMohik1, whereas ΔMohik1 appears to be stronger affected by osmotic or sugar stress. In contrast to yeast, the HOG signaling cascade in phytopathogenic fungi apparently comprises more elements. Furthermore, vegetative growth of the mutants ΔMohik5 and ΔMohik9 was found to be sensitive to hypoxia-inducing NaNO2-treatment. Additionally, it was monitored that NaNO2-treatment resulted in MoHog1p phosphorylation. As a consequence we assume a first simplified model for hypoxia signaling in M. oryzae including the HOG pathway and the HIKs MoHik5p and MoHik9p.
49 citations
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TL;DR: In this article, the operation of a continuous-wave mode-locked silver gallium selenide (AgGaSe2) optical parametric oscillator (OPO) was reported.
Abstract: The operation of a continuous-wave mode-locked silver gallium selenide (AgGaSe2) optical parametric oscillator (OPO) is reported. The OPO was synchronously excited by 120-fs-long pulses of 1.55-μm radiation at a repetition rate of 82 MHz. The 1.55-μm radiation is generated by a noncritically phasematched cesium-titanyl-arsenate (CTA)-OPO pumped by a mode-locked Ti:sapphire laser. The AgGaSe2-OPO generates signal and idler radiation in the range from 1.93 μm to 2.49 μm and from 4.1 μm to 7.9 μm, respectively. Up to 67 mW of signal wave output power has been obtained. The experimentally determined pulse duration and chirp parameters are in reasonable agreement with results from a numerical model taking into account group velocity mismatch, group velocity dispersion, self phase modulation, and chirp enhancement.
49 citations
Authors
Showing all 1631 results
Name | H-index | Papers | Citations |
---|---|---|---|
Carlo Rovelli | 146 | 1502 | 103550 |
Stephen Fairhurst | 109 | 426 | 71657 |
Richard A. Friesner | 97 | 367 | 52729 |
Abhay Ashtekar | 94 | 366 | 37508 |
David E. Shaw | 88 | 298 | 42616 |
A. M. Vinogradov | 86 | 362 | 23091 |
Andrea Negri | 79 | 242 | 35311 |
George F. R. Ellis | 76 | 453 | 30364 |
Burkard Hillebrands | 76 | 586 | 23270 |
Vlatko Vedral | 75 | 512 | 33162 |
Klaus Friedrich | 75 | 374 | 19061 |
Ruhong Zhou | 70 | 352 | 18687 |
Lukas Schreiber | 69 | 217 | 14212 |
Lionel Tarassenko | 67 | 395 | 16265 |
Joachim R. Krenn | 66 | 224 | 17514 |