From owner-chemistry@ccl.net Fri May 29 12:28:00 2020 From: "Milena Diniz milenadin#,#gmail.com" To: CCL Subject: CCL:G: Script G09 jobs on PBS using Linda Message-Id: <-54074-200529101704-21565-qiemjOfaDS5YuZ4nt+S6Yw%x%server.ccl.net> X-Original-From: "Milena Diniz" Date: Fri, 29 May 2020 10:17:02 -0400 Sent to CCL by: "Milena Diniz" [milenadin * gmail.com] Hi there, I really need a script to submit Gaussian09 jobs on PBS using Linda. Would anyone have a model they could share? Thanks in advance, Milena Diniz Fluminense Federal University Niteri - Brazil From owner-chemistry@ccl.net Fri May 29 13:03:00 2020 From: "Ashton Mehta anmehta26:-:gmail.com" To: CCL Subject: CCL: High School Student Looking for Guidance in ML for Drug Discovery Message-Id: <-54075-200529121955-26095-rU5c0iyaXSZYpwrv7M776Q|,|server.ccl.net> X-Original-From: "Ashton Mehta" Date: Fri, 29 May 2020 12:19:53 -0400 Sent to CCL by: "Ashton Mehta" [anmehta26],[gmail.com] Hello all, I am a high school student at the Academy of Science and Technology. Recently, I have developed a passion for deep learning, specifically within the field of drug discovery. I completed an introductory research project in which I created a simple artificial neural network based QSAR model for the Dopamine D2 receptor. I am looking on expanding on this research, but I don't know where to look or start for someone of my expertise. I found some research on a generative model where, using an autoencoder, new drug-like molecules are proposed (GENTRL), but I have many questions. Is it possible that someone is willing to answer some questions or have a quick call with me to discuss? This would be greatly appreciated.